12-bromooctadecanoic acid

C18H35BrO2 — CID 5312947

IUPAC12-bromooctadecanoic acid
SMILESCCCCCCC(Br)CCCCCCCCCCC(=O)O
InChIInChI=1S/C18H35BrO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)
InChIKeyOOXDKNSCVLIEIN-UHFFFAOYSA-N
MW363.38 g/mol
LogP6.71
Rot. Bonds16

About 12-bromooctadecanoic acid

12-bromooctadecanoic acid (PubChem CID 5312947) has the molecular formula C18H35BrO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 12-bromooctadecanoic acid.

Molecular Properties

Compound Name12-bromooctadecanoic acid
PubChem CID5312947
Molecular FormulaC18H35BrO2
Molecular Weight363.38 g/mol
Exact Mass362.18
IUPAC Name12-bromooctadecanoic acid
SMILESCCCCCCC(Br)CCCCCCCCCCC(=O)O
InChIInChI=1S/C18H35BrO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)
InChIKeyOOXDKNSCVLIEIN-UHFFFAOYSA-N
XLogP6.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 56.71
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'}

Analyze 12-bromooctadecanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-bromohexadecanoic acid
CID 164519411
(9S,10R)-9,10-dibromooctadecanoic acid
CID 71775444
(6S,7R)-6,7-dibromooctadecanoic acid
CID 98093279
(13S,14S)-13,14-dibromodocosanoic acid
CID 101388571
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687
octane;octanoic acid
CID 88924420
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of 12-bromooctadecanoic acid?
The IUPAC name of 12-bromooctadecanoic acid (CID 5312947) is 12-bromooctadecanoic acid.
What is the SMILES notation for 12-bromooctadecanoic acid?
The canonical SMILES for 12-bromooctadecanoic acid is CCCCCCC(Br)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-bromooctadecanoic acid?
The InChIKey is OOXDKNSCVLIEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35BrO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21).
What are the key properties of 12-bromooctadecanoic acid?
12-bromooctadecanoic acid has a molecular weight of 363.38 g/mol, XLogP of 6.71, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromooctadecanoic acid is sourced from PubChem (CID 5312947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).