2-(2-chloroacetyl)cyclohexane-1-carboxylic acid

C9H13ClO3 — CID 118009031

IUPAC2-(2-chloroacetyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)CCl
InChIInChI=1S/C9H13ClO3/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,12,13)
InChIKeyYFJBFXOPRREWQG-UHFFFAOYSA-N
MW204.65 g/mol
LogP1.69
Rot. Bonds3

About 2-(2-chloroacetyl)cyclohexane-1-carboxylic acid

2-(2-chloroacetyl)cyclohexane-1-carboxylic acid (PubChem CID 118009031) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is 2-(2-chloroacetyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloroacetyl)cyclohexane-1-carboxylic acid
PubChem CID118009031
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Name2-(2-chloroacetyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)CCl
InChIInChI=1S/C9H13ClO3/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,12,13)
InChIKeyYFJBFXOPRREWQG-UHFFFAOYSA-N
XLogP1.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
2-chloro-1-[(1R,2R)-2-(2-chloroacetyl)cyclobutyl]ethanone
CID 118495999
trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid
CID 124669057
trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate
CID 45081202
calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate
CID 175099769
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid
CID 177009051
2-chloro-1-(2-ethenylcyclohexyl)ethanone
CID 12579604
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903802

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-chloroacetyl)cyclohexane-1-carboxylic acid (CID 118009031) is 2-(2-chloroacetyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-chloroacetyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-chloroacetyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)CCl.
What is the InChIKey of 2-(2-chloroacetyl)cyclohexane-1-carboxylic acid?
The InChIKey is YFJBFXOPRREWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,12,13).
What are the key properties of 2-(2-chloroacetyl)cyclohexane-1-carboxylic acid?
2-(2-chloroacetyl)cyclohexane-1-carboxylic acid has a molecular weight of 204.65 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118009031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).