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- Double-bond stereo

1,4-Anhydro-2,3,5-tri-O--(2E)-2-octadecenoylhexitol

ChemSpider ID: 13816822
Molecular Formula: C₆₀H₁₀₈O₈
Monoisotopic mass: 956.804443 Da
Systematic name

1,4-Anhydro-2,3,5-tri-O--(2E)-2-octadecenoylhexitol
SMILES and InChIs

SMILES:

O=C(OC1COC(C1OC(=O)\C=C\CCCCCCCCCCCCCCC)C(CO)OC(=O)\C=C\CCCCCCCCCCCCCCC)\C=C\CCCCCCCCCCCCCCC Copied

Std. InChI:

InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)66-54(52-61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-65-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h46-51,54-55,59-61H,4-45,52-53H2,1-3H3/b49-46+,50-47+,51-48+ Copied

Std. InChIKey:

KXNSLVPICHDDGA-SFDPOLNPSA-N Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	23.631	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	23.63	ACD/LogD (pH 7.4):	23.63
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	10000000.00	ACD/KOC (pH 7.4):	10000000.00
#H bond acceptors:	8	#H bond donors:	1
#Freely Rotating Bonds:	54	Polar Surface Area:	108.36 Å²
Index of Refraction:	1.499	Molar Refractivity:	286.344 cm³
Molar Volume:	974.425 cm³	Polarizability:	113.516 10^-24cm³
Surface Tension:	41.5 dyne/cm	Density:	0.983 g/cm³
Flash Point:	226.416 °C	Enthalpy of Vaporization:	147.813 kJ/mol
Boiling Point:	895.466 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Click to predict properties on the Chemicalize site

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