(Z)-octadec-9-enoate

C18H33O2- — CID 5460221

IUPAC(Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-
InChIKeyZQPPMHVWECSIRJ-KTKRTIGZSA-M
MW281.46 g/mol
LogP4.77
Rot. Bonds15

About (Z)-octadec-9-enoate

(Z)-octadec-9-enoate (PubChem CID 5460221) has the molecular formula C18H33O2- and a molecular weight of 281.46 g/mol. Its IUPAC name is (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(Z)-octadec-9-enoate
PubChem CID5460221
Molecular FormulaC18H33O2-
Molecular Weight281.46 g/mol
Exact Mass281.25
IUPAC Name(Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-
InChIKeyZQPPMHVWECSIRJ-KTKRTIGZSA-M
XLogP4.77
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 54.77
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 (Z)-octadec-9-enoate?
The IUPAC name of (Z)-octadec-9-enoate (CID 5460221) is (Z)-octadec-9-enoate.
What is the SMILES notation for (Z)-octadec-9-enoate?
The canonical SMILES for (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)[O-].
What is the InChIKey of (Z)-octadec-9-enoate?
The InChIKey is ZQPPMHVWECSIRJ-KTKRTIGZSA-M. The full InChI is InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-.
What are the key properties of (Z)-octadec-9-enoate?
(Z)-octadec-9-enoate has a molecular weight of 281.46 g/mol, XLogP of 4.77, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoate is sourced from PubChem (CID 5460221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).