2-(bromomethyl)octanoic acid

C9H17BrO2 — CID 175142775

IUPAC2-(bromomethyl)octanoic acid
SMILESCCCCCCC(CBr)C(=O)O
InChIInChI=1S/C9H17BrO2/c1-2-3-4-5-6-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyYQGBZCCGEPALOS-UHFFFAOYSA-N
MW237.14 g/mol
LogP3.05
Rot. Bonds7

About 2-(bromomethyl)octanoic acid

2-(bromomethyl)octanoic acid (PubChem CID 175142775) has the molecular formula C9H17BrO2 and a molecular weight of 237.14 g/mol. Its IUPAC name is 2-(bromomethyl)octanoic acid.

Molecular Properties

Compound Name2-(bromomethyl)octanoic acid
PubChem CID175142775
Molecular FormulaC9H17BrO2
Molecular Weight237.14 g/mol
Exact Mass236.04
IUPAC Name2-(bromomethyl)octanoic acid
SMILESCCCCCCC(CBr)C(=O)O
InChIInChI=1S/C9H17BrO2/c1-2-3-4-5-6-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyYQGBZCCGEPALOS-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 53.05
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'}

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Related Compounds

2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
2-nonyl-4-tridecylpentanedioic acid
CID 87929882

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)octanoic acid?
The IUPAC name of 2-(bromomethyl)octanoic acid (CID 175142775) is 2-(bromomethyl)octanoic acid.
What is the SMILES notation for 2-(bromomethyl)octanoic acid?
The canonical SMILES for 2-(bromomethyl)octanoic acid is CCCCCCC(CBr)C(=O)O.
What is the InChIKey of 2-(bromomethyl)octanoic acid?
The InChIKey is YQGBZCCGEPALOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO2/c1-2-3-4-5-6-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-(bromomethyl)octanoic acid?
2-(bromomethyl)octanoic acid has a molecular weight of 237.14 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)octanoic acid is sourced from PubChem (CID 175142775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).