ethyl (Z)-octadec-9-enoate

C20H38O2 — CID 5363269

IUPACethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-
InChIKeyLVGKNOAMLMIIKO-QXMHVHEDSA-N
MW310.52 g/mol
LogP6.59
Rot. Bonds16

About ethyl (Z)-octadec-9-enoate

ethyl (Z)-octadec-9-enoate (PubChem CID 5363269) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameethyl (Z)-octadec-9-enoate
PubChem CID5363269
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nameethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-
InChIKeyLVGKNOAMLMIIKO-QXMHVHEDSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-octadec-9-enoate?
The IUPAC name of ethyl (Z)-octadec-9-enoate (CID 5363269) is ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for ethyl (Z)-octadec-9-enoate?
The canonical SMILES for ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl (Z)-octadec-9-enoate?
The InChIKey is LVGKNOAMLMIIKO-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-.
What are the key properties of ethyl (Z)-octadec-9-enoate?
ethyl (Z)-octadec-9-enoate has a molecular weight of 310.52 g/mol, XLogP of 6.59, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 5363269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).