4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid

C8H11ClO2 — CID 12625643

IUPAC4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(Cl)CC1
InChIInChI=1S/C8H11ClO2/c1-8(7(10)11)4-2-6(9)3-5-8/h2,4,6H,3,5H2,1H3,(H,10,11)
InChIKeyCUXBCXGWOCBLPO-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.03
Rot. Bonds1

About 4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid

4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid (PubChem CID 12625643) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid
PubChem CID12625643
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(Cl)CC1
InChIInChI=1S/C8H11ClO2/c1-8(7(10)11)4-2-6(9)3-5-8/h2,4,6H,3,5H2,1H3,(H,10,11)
InChIKeyCUXBCXGWOCBLPO-UHFFFAOYSA-N
XLogP2.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R)-4-amino-1-methylcyclopent-2-ene-1-carboxylic acid;hydrochloride
CID 68909507
4-chloro-1-methylcyclohexane-1-carboxylic acid
CID 12547623
(1S,4S,7R)-2,4,8,8-tetramethylbicyclo[5.2.0]non-2-ene-4-carboxylic acid
CID 71697384
1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid
CID 165485551
4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 154273567
1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 22340681
1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 22623526
(1S,4Z,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid);(1R,4Z,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid)
CID 167557842
ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159571959
(2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid
CID 124880399
5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150033858
3-ethyl-2,5-dimethyl-2,4-dihydro-1H-indole-3,5-dicarboxylic acid
CID 175173207

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid (CID 12625643) is 4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid is CC1(C(=O)O)C=CC(Cl)CC1.
What is the InChIKey of 4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is CUXBCXGWOCBLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-8(7(10)11)4-2-6(9)3-5-8/h2,4,6H,3,5H2,1H3,(H,10,11).
What are the key properties of 4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid?
4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid has a molecular weight of 174.63 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 12625643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).