2-butyl-2-chlorohexanoic acid

C10H19ClO2 — CID 178066863

IUPAC2-butyl-2-chlorohexanoic acid
SMILESCCCCC(Cl)(CCCC)C(=O)O
InChIInChI=1S/C10H19ClO2/c1-3-5-7-10(11,9(12)13)8-6-4-2/h3-8H2,1-2H3,(H,12,13)
InChIKeyUBFUZZUGKBWVOT-UHFFFAOYSA-N
MW206.71 g/mol
LogP3.43
Rot. Bonds7

About 2-butyl-2-chlorohexanoic acid

2-butyl-2-chlorohexanoic acid (PubChem CID 178066863) has the molecular formula C10H19ClO2 and a molecular weight of 206.71 g/mol. Its IUPAC name is 2-butyl-2-chlorohexanoic acid.

Molecular Properties

Compound Name2-butyl-2-chlorohexanoic acid
PubChem CID178066863
Molecular FormulaC10H19ClO2
Molecular Weight206.71 g/mol
Exact Mass206.11
IUPAC Name2-butyl-2-chlorohexanoic acid
SMILESCCCCC(Cl)(CCCC)C(=O)O
InChIInChI=1S/C10H19ClO2/c1-3-5-7-10(11,9(12)13)8-6-4-2/h3-8H2,1-2H3,(H,12,13)
InChIKeyUBFUZZUGKBWVOT-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.71
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-butyl-2-chlorohexanoic 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

2-chloro-2-ethylheptanoic acid
CID 178066916
2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid
CID 19068500
pentane-1,1,1-tricarboxylic acid
CID 19386814
2-butyl-2-methylhexanoic acid
CID 15930803
2-chloro-2-methylheptanoic acid
CID 154037694
2-chloro-2-decylpropanedioic acid
CID 4986950
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
2,2-dichlorohexanoyl chloride
CID 20509297
acetyl 2-chloro-2-ethylhexaneperoxoate
CID 20558305
2-bromo-2-chlorooctadecanoic acid
CID 154381060
2,2,3,3-tetrachlorodecanoic acid
CID 91357107
2-ethyl-2-hydroxyhexanoic acid
CID 20700530

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-chlorohexanoic acid?
The IUPAC name of 2-butyl-2-chlorohexanoic acid (CID 178066863) is 2-butyl-2-chlorohexanoic acid.
What is the SMILES notation for 2-butyl-2-chlorohexanoic acid?
The canonical SMILES for 2-butyl-2-chlorohexanoic acid is CCCCC(Cl)(CCCC)C(=O)O.
What is the InChIKey of 2-butyl-2-chlorohexanoic acid?
The InChIKey is UBFUZZUGKBWVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO2/c1-3-5-7-10(11,9(12)13)8-6-4-2/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 2-butyl-2-chlorohexanoic acid?
2-butyl-2-chlorohexanoic acid has a molecular weight of 206.71 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-chlorohexanoic acid is sourced from PubChem (CID 178066863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).