15-bromohexadecanoic acid

C16H31BrO2 — CID 22242436

IUPAC15-bromohexadecanoic acid
SMILESCC(Br)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H31BrO2/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15H,2-14H2,1H3,(H,18,19)
InChIKeyKXXXYAUDWHLQAR-UHFFFAOYSA-N
MW335.33 g/mol
LogP5.93
Rot. Bonds14

About 15-bromohexadecanoic acid

15-bromohexadecanoic acid (PubChem CID 22242436) has the molecular formula C16H31BrO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 15-bromohexadecanoic acid.

Molecular Properties

Compound Name15-bromohexadecanoic acid
PubChem CID22242436
Molecular FormulaC16H31BrO2
Molecular Weight335.33 g/mol
Exact Mass334.15
IUPAC Name15-bromohexadecanoic acid
SMILESCC(Br)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H31BrO2/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15H,2-14H2,1H3,(H,18,19)
InChIKeyKXXXYAUDWHLQAR-UHFFFAOYSA-N
XLogP5.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.33
LogP ≤ 55.93
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 15-bromohexadecanoic 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

6-bromoheptanoic acid
CID 18767531
9-aminononanoic acid;9-bromodecanoic acid
CID 87177753
19-methylheptatriacontanedioic acid
CID 141009772
16-methylheptadecanoic acid
CID 87200881
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
20-hydroxyhenicosanoic acid
CID 19591814
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
19-hydroxyicosanoic acid
CID 14535566
6,6-dibromohexanoic acid
CID 87666257

Frequently Asked Questions

What is the IUPAC name of 15-bromohexadecanoic acid?
The IUPAC name of 15-bromohexadecanoic acid (CID 22242436) is 15-bromohexadecanoic acid.
What is the SMILES notation for 15-bromohexadecanoic acid?
The canonical SMILES for 15-bromohexadecanoic acid is CC(Br)CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 15-bromohexadecanoic acid?
The InChIKey is KXXXYAUDWHLQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrO2/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15H,2-14H2,1H3,(H,18,19).
What are the key properties of 15-bromohexadecanoic acid?
15-bromohexadecanoic acid has a molecular weight of 335.33 g/mol, XLogP of 5.93, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromohexadecanoic acid is sourced from PubChem (CID 22242436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).