3-chloro-2-cyclohexylpropanoic acid

C9H15ClO2 — CID 151396800

IUPAC3-chloro-2-cyclohexylpropanoic acid
SMILESO=C(O)C(CCl)C1CCCCC1
InChIInChI=1S/C9H15ClO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12)
InChIKeyOVQAUDSWGQYPRZ-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds3

About 3-chloro-2-cyclohexylpropanoic acid

3-chloro-2-cyclohexylpropanoic acid (PubChem CID 151396800) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is 3-chloro-2-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-chloro-2-cyclohexylpropanoic acid
PubChem CID151396800
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name3-chloro-2-cyclohexylpropanoic acid
SMILESO=C(O)C(CCl)C1CCCCC1
InChIInChI=1S/C9H15ClO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12)
InChIKeyOVQAUDSWGQYPRZ-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.51
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

2-cycloheptyl-3-hydroxypropanoic acid
CID 83817561
2-cycloheptylbutanoic acid
CID 79007061
CID 173256646
CID 173256646
2-cycloheptyl-4-methylpentanoic acid
CID 82928774
(2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid
CID 99990825
(2R)-2-cyclobutyl-3-cyclopropylpropanoic acid
CID 99988116
2-cyclohexyldecanoic acid
CID 19004831
2-cyclopentyl-4-methylpent-4-enoic acid
CID 112692953
2-cyclopentylhex-4-ynoic acid
CID 112569276
2-cyclopentyltridecanoic acid
CID 22665117
(2R)-2-cycloheptyl-2-hydroxyacetic acid
CID 158640375
(2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid
CID 94426880

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyclohexylpropanoic acid?
The IUPAC name of 3-chloro-2-cyclohexylpropanoic acid (CID 151396800) is 3-chloro-2-cyclohexylpropanoic acid.
What is the SMILES notation for 3-chloro-2-cyclohexylpropanoic acid?
The canonical SMILES for 3-chloro-2-cyclohexylpropanoic acid is O=C(O)C(CCl)C1CCCCC1.
What is the InChIKey of 3-chloro-2-cyclohexylpropanoic acid?
The InChIKey is OVQAUDSWGQYPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12).
What are the key properties of 3-chloro-2-cyclohexylpropanoic acid?
3-chloro-2-cyclohexylpropanoic acid has a molecular weight of 190.67 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyclohexylpropanoic acid is sourced from PubChem (CID 151396800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).