12-chlorotetradec-13-enoic acid

C14H25ClO2 — CID 12825588

IUPAC12-chlorotetradec-13-enoic acid
SMILESC=CC(Cl)CCCCCCCCCCC(=O)O
InChIInChI=1S/C14H25ClO2/c1-2-13(15)11-9-7-5-3-4-6-8-10-12-14(16)17/h2,13H,1,3-12H2,(H,16,17)
InChIKeyDWANTXPAKSFNFF-UHFFFAOYSA-N
MW260.80 g/mol
LogP4.77
Rot. Bonds12

About 12-chlorotetradec-13-enoic acid

12-chlorotetradec-13-enoic acid (PubChem CID 12825588) has the molecular formula C14H25ClO2 and a molecular weight of 260.80 g/mol. Its IUPAC name is 12-chlorotetradec-13-enoic acid.

Molecular Properties

Compound Name12-chlorotetradec-13-enoic acid
PubChem CID12825588
Molecular FormulaC14H25ClO2
Molecular Weight260.80 g/mol
Exact Mass260.15
IUPAC Name12-chlorotetradec-13-enoic acid
SMILESC=CC(Cl)CCCCCCCCCCC(=O)O
InChIInChI=1S/C14H25ClO2/c1-2-13(15)11-9-7-5-3-4-6-8-10-12-14(16)17/h2,13H,1,3-12H2,(H,16,17)
InChIKeyDWANTXPAKSFNFF-UHFFFAOYSA-N
XLogP4.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.80
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 12-chlorotetradec-13-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-chlorotetradec-13-enoic acid?
The IUPAC name of 12-chlorotetradec-13-enoic acid (CID 12825588) is 12-chlorotetradec-13-enoic acid.
What is the SMILES notation for 12-chlorotetradec-13-enoic acid?
The canonical SMILES for 12-chlorotetradec-13-enoic acid is C=CC(Cl)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-chlorotetradec-13-enoic acid?
The InChIKey is DWANTXPAKSFNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClO2/c1-2-13(15)11-9-7-5-3-4-6-8-10-12-14(16)17/h2,13H,1,3-12H2,(H,16,17).
What are the key properties of 12-chlorotetradec-13-enoic acid?
12-chlorotetradec-13-enoic acid has a molecular weight of 260.80 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chlorotetradec-13-enoic acid is sourced from PubChem (CID 12825588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).