1-octadec-9-enoxyethane-1,2-diol

C20H40O3 — CID 173099928

IUPAC1-octadec-9-enoxyethane-1,2-diol
SMILESCCCCCCCCC=CCCCCCCCCOC(O)CO
InChIInChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21/h9-10,20-22H,2-8,11-19H2,1H3
InChIKeyIRYVSNWSZJQMIZ-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.35
Rot. Bonds18

About 1-octadec-9-enoxyethane-1,2-diol

1-octadec-9-enoxyethane-1,2-diol (PubChem CID 173099928) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 1-octadec-9-enoxyethane-1,2-diol.

Molecular Properties

Compound Name1-octadec-9-enoxyethane-1,2-diol
PubChem CID173099928
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name1-octadec-9-enoxyethane-1,2-diol
SMILESCCCCCCCCC=CCCCCCCCCOC(O)CO
InChIInChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21/h9-10,20-22H,2-8,11-19H2,1H3
InChIKeyIRYVSNWSZJQMIZ-UHFFFAOYSA-N
XLogP5.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate
CID 88725993
3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol
CID 173349308
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol
CID 173408731
1-heptoxypropan-1-ol
CID 19598529
1-undecoxypropan-1-ol
CID 139971923

Frequently Asked Questions

What is the IUPAC name of 1-octadec-9-enoxyethane-1,2-diol?
The IUPAC name of 1-octadec-9-enoxyethane-1,2-diol (CID 173099928) is 1-octadec-9-enoxyethane-1,2-diol.
What is the SMILES notation for 1-octadec-9-enoxyethane-1,2-diol?
The canonical SMILES for 1-octadec-9-enoxyethane-1,2-diol is CCCCCCCCC=CCCCCCCCCOC(O)CO.
What is the InChIKey of 1-octadec-9-enoxyethane-1,2-diol?
The InChIKey is IRYVSNWSZJQMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21/h9-10,20-22H,2-8,11-19H2,1H3.
What are the key properties of 1-octadec-9-enoxyethane-1,2-diol?
1-octadec-9-enoxyethane-1,2-diol has a molecular weight of 328.54 g/mol, XLogP of 5.35, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadec-9-enoxyethane-1,2-diol is sourced from PubChem (CID 173099928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).