3-chloro-3-methylpentanoic acid

C6H11ClO2 — CID 13378180

IUPAC3-chloro-3-methylpentanoic acid
SMILESCCC(C)(Cl)CC(=O)O
InChIInChI=1S/C6H11ClO2/c1-3-6(2,7)4-5(8)9/h3-4H2,1-2H3,(H,8,9)
InChIKeyUZUBTDSEHXNSRC-UHFFFAOYSA-N
MW150.60 g/mol
LogP1.87
Rot. Bonds3

About 3-chloro-3-methylpentanoic acid

3-chloro-3-methylpentanoic acid (PubChem CID 13378180) has the molecular formula C6H11ClO2 and a molecular weight of 150.60 g/mol. Its IUPAC name is 3-chloro-3-methylpentanoic acid.

Molecular Properties

Compound Name3-chloro-3-methylpentanoic acid
PubChem CID13378180
Molecular FormulaC6H11ClO2
Molecular Weight150.60 g/mol
Exact Mass150.04
IUPAC Name3-chloro-3-methylpentanoic acid
SMILESCCC(C)(Cl)CC(=O)O
InChIInChI=1S/C6H11ClO2/c1-3-6(2,7)4-5(8)9/h3-4H2,1-2H3,(H,8,9)
InChIKeyUZUBTDSEHXNSRC-UHFFFAOYSA-N
XLogP1.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.60
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dichlorobutanoic acid
CID 56997062
CID 174276018
CID 174276018
3-ethyl-3-hydroxypentanoic acid
CID 11513768
3,3,3-trichloropropanoic acid;hydrate
CID 87720469
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
acetic acid;1,1,1-trichloropropane
CID 173429794
ethoxyethane;3,3,3-trichloropropanoic acid
CID 88517444
3-methoxy-3-methylpentanoic acid
CID 105428921
(2R)-2-ethyl-2-hydroxybutanedioic acid
CID 5280519
3,3-bis(hydroxymethyl)pentanoic acid
CID 123622659

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-methylpentanoic acid?
The IUPAC name of 3-chloro-3-methylpentanoic acid (CID 13378180) is 3-chloro-3-methylpentanoic acid.
What is the SMILES notation for 3-chloro-3-methylpentanoic acid?
The canonical SMILES for 3-chloro-3-methylpentanoic acid is CCC(C)(Cl)CC(=O)O.
What is the InChIKey of 3-chloro-3-methylpentanoic acid?
The InChIKey is UZUBTDSEHXNSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO2/c1-3-6(2,7)4-5(8)9/h3-4H2,1-2H3,(H,8,9).
What are the key properties of 3-chloro-3-methylpentanoic acid?
3-chloro-3-methylpentanoic acid has a molecular weight of 150.60 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-methylpentanoic acid is sourced from PubChem (CID 13378180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).