[3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol

C21H40O2 — CID 87759271

IUPAC[3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol
SMILESCCCCCCCC/C=C\CCCCCCCCC1OC1CO
InChIInChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19-22)23-20/h9-10,20-22H,2-8,11-19H2,1H3/b10-9-
InChIKeyGFESLFQOTQDFGC-KTKRTIGZSA-N
MW324.55 g/mol
LogP6.17
Rot. Bonds17

About [3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol

[3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol (PubChem CID 87759271) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is [3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol
PubChem CID87759271
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name[3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol
SMILESCCCCCCCC/C=C\CCCCCCCCC1OC1CO
InChIInChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19-22)23-20/h9-10,20-22H,2-8,11-19H2,1H3/b10-9-
InChIKeyGFESLFQOTQDFGC-KTKRTIGZSA-N
XLogP6.17
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol?
The IUPAC name of [3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol (CID 87759271) is [3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol.
What is the SMILES notation for [3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol?
The canonical SMILES for [3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol is CCCCCCCC/C=C\CCCCCCCCC1OC1CO.
What is the InChIKey of [3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol?
The InChIKey is GFESLFQOTQDFGC-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19-22)23-20/h9-10,20-22H,2-8,11-19H2,1H3/b10-9-.
What are the key properties of [3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol?
[3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol has a molecular weight of 324.55 g/mol, XLogP of 6.17, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-octadec-9-enyl]oxiran-2-yl]methanol is sourced from PubChem (CID 87759271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).