(E)-hexadec-5-enoic acid

C16H30O2 — CID 13105359

IUPAC(E)-hexadec-5-enoic acid
SMILESCCCCCCCCCC/C=C/CCCC(=O)O
InChIInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h11-12H,2-10,13-15H2,1H3,(H,17,18)/b12-11+
InChIKeyKVXIRQZWCOAYRD-VAWYXSNFSA-N
MW254.41 g/mol
LogP5.33
Rot. Bonds13

About (E)-hexadec-5-enoic acid

(E)-hexadec-5-enoic acid (PubChem CID 13105359) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (E)-hexadec-5-enoic acid.

Molecular Properties

Compound Name(E)-hexadec-5-enoic acid
PubChem CID13105359
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(E)-hexadec-5-enoic acid
SMILESCCCCCCCCCC/C=C/CCCC(=O)O
InChIInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h11-12H,2-10,13-15H2,1H3,(H,17,18)/b12-11+
InChIKeyKVXIRQZWCOAYRD-VAWYXSNFSA-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 (E)-hexadec-5-enoic acid?
The IUPAC name of (E)-hexadec-5-enoic acid (CID 13105359) is (E)-hexadec-5-enoic acid.
What is the SMILES notation for (E)-hexadec-5-enoic acid?
The canonical SMILES for (E)-hexadec-5-enoic acid is CCCCCCCCCC/C=C/CCCC(=O)O.
What is the InChIKey of (E)-hexadec-5-enoic acid?
The InChIKey is KVXIRQZWCOAYRD-VAWYXSNFSA-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/h11-12H,2-10,13-15H2,1H3,(H,17,18)/b12-11+.
What are the key properties of (E)-hexadec-5-enoic acid?
(E)-hexadec-5-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 (E)-hexadec-5-enoic acid is sourced from PubChem (CID 13105359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).