1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane

C57H112O3 — CID 87632919

IUPAC1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCCCCCCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C57H112O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-57(60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,57H,4-24,26,29,31-56H2,1-3H3/b28-25-,30-27-
InChIKeyQHSKRVIANRPVQD-CDAVXRBQSA-N
MW845.52 g/mol
LogP19.74
Rot. Bonds54

About 1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane

1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane (PubChem CID 87632919) has the molecular formula C57H112O3 and a molecular weight of 845.52 g/mol. Its IUPAC name is 1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane.

Molecular Properties

Compound Name1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane
PubChem CID87632919
Molecular FormulaC57H112O3
Molecular Weight845.52 g/mol
Exact Mass844.86
IUPAC Name1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCCCCCCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C57H112O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-57(60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,57H,4-24,26,29,31-56H2,1-3H3/b28-25-,30-27-
InChIKeyQHSKRVIANRPVQD-CDAVXRBQSA-N
XLogP19.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds54
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.52
LogP ≤ 519.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Selachyl alcohol
CID 5282282
alkyl OMPT
CID 56947064
Diglycerol, monoether with 9-octadecen-1-ol
CID 6437995
Octadec-9-enyl glycidyl ether
CID 62165
Oxirane, 2-(((9Z)-9-octadecen-1-yloxy)methyl)-
CID 6435878
1-Osbondoyl-2-osbondoyl-3-Stearyl-glycerol
CID 131765635
1-Osbondoyl-2-docosahexaenoyl-3-Stearyl-glycerol
CID 131765683
1-Osbondoyl-2-Stearyl-3-osbondoyl-glycerol
CID 131765684
1-Osbondoyl-2-Stearyl-3-docosahexaenoyl-glycerol
CID 131765690
1-Docosahexaenoyl-2-osbondoyl-3-Stearyl-glycerol
CID 131766427
1-Docosahexaenoyl-2-docosahexaenoyl-3-Stearyl-glycerol
CID 131766435
1-Docosahexaenoyl-2-Stearyl-3-docosahexaenoyl-glycerol
CID 131766436

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane?
The IUPAC name of 1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane (CID 87632919) is 1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane.
What is the SMILES notation for 1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane?
The canonical SMILES for 1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane is CCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCCCCCCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane?
The InChIKey is QHSKRVIANRPVQD-CDAVXRBQSA-N. The full InChI is InChI=1S/C57H112O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-57(60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,57H,4-24,26,29,31-56H2,1-3H3/b28-25-,30-27-.
What are the key properties of 1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane?
1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane has a molecular weight of 845.52 g/mol, XLogP of 19.74, 54 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]octadecane is sourced from PubChem (CID 87632919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).