hexadec-9-enoic acid

C16H30O2 — CID 4668

IUPAChexadec-9-enoic acid
SMILESCCCCCCC=CCCCCCCCC(=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)
InChIKeySECPZKHBENQXJG-UHFFFAOYSA-N
MW254.41 g/mol
LogP5.33
Rot. Bonds13

About hexadec-9-enoic acid

hexadec-9-enoic acid (PubChem CID 4668) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is hexadec-9-enoic acid.

Molecular Properties

Compound Namehexadec-9-enoic acid
PubChem CID4668
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Namehexadec-9-enoic acid
SMILESCCCCCCC=CCCCCCCCC(=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)
InChIKeySECPZKHBENQXJG-UHFFFAOYSA-N
XLogP5.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 hexadec-9-enoic acid?
The IUPAC name of hexadec-9-enoic acid (CID 4668) is hexadec-9-enoic acid.
What is the SMILES notation for hexadec-9-enoic acid?
The canonical SMILES for hexadec-9-enoic acid is CCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of hexadec-9-enoic acid?
The InChIKey is SECPZKHBENQXJG-UHFFFAOYSA-N. 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).
What are the key properties of hexadec-9-enoic acid?
hexadec-9-enoic acid has a molecular weight of 254.41 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-9-enoic acid is sourced from PubChem (CID 4668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).