(Z)-hexadec-9-enoate

C16H29O2- — CID 5461012

IUPAC(Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7-
InChIKeySECPZKHBENQXJG-FPLPWBNLSA-M
MW253.41 g/mol
LogP3.99
Rot. Bonds13

About (Z)-hexadec-9-enoate

(Z)-hexadec-9-enoate (PubChem CID 5461012) has the molecular formula C16H29O2- and a molecular weight of 253.41 g/mol. Its IUPAC name is (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name(Z)-hexadec-9-enoate
PubChem CID5461012
Molecular FormulaC16H29O2-
Molecular Weight253.41 g/mol
Exact Mass253.22
IUPAC Name(Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7-
InChIKeySECPZKHBENQXJG-FPLPWBNLSA-M
XLogP3.99
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.99
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)-hexadec-9-enoate?
The IUPAC name of (Z)-hexadec-9-enoate (CID 5461012) is (Z)-hexadec-9-enoate.
What is the SMILES notation for (Z)-hexadec-9-enoate?
The canonical SMILES for (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)[O-].
What is the InChIKey of (Z)-hexadec-9-enoate?
The InChIKey is SECPZKHBENQXJG-FPLPWBNLSA-M. The full InChI is InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7-.
What are the key properties of (Z)-hexadec-9-enoate?
(Z)-hexadec-9-enoate has a molecular weight of 253.41 g/mol, XLogP of 3.99, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-hexadec-9-enoate is sourced from PubChem (CID 5461012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).