2-chloro-5-methylcyclohexene-1-carboxylic acid

C8H11ClO2 — CID 43154595

IUPAC2-chloro-5-methylcyclohexene-1-carboxylic acid
SMILESCC1CCC(Cl)=C(C(=O)O)C1
InChIInChI=1S/C8H11ClO2/c1-5-2-3-7(9)6(4-5)8(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyXXIXGILTWJTYND-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.38
Rot. Bonds1

About 2-chloro-5-methylcyclohexene-1-carboxylic acid

2-chloro-5-methylcyclohexene-1-carboxylic acid (PubChem CID 43154595) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-chloro-5-methylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-methylcyclohexene-1-carboxylic acid
PubChem CID43154595
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name2-chloro-5-methylcyclohexene-1-carboxylic acid
SMILESCC1CCC(Cl)=C(C(=O)O)C1
InChIInChI=1S/C8H11ClO2/c1-5-2-3-7(9)6(4-5)8(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyXXIXGILTWJTYND-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-Methylcyclohex-1-ene-1-carboxylic acid
CID 10888002
2-Chlorocyclohex-1-ene-1-carboxylic acid
CID 4527166
4-Methylcyclohexene-1,2-dicarboxylic
CID 20208114
Methylcyclohexene-1,2-dicarboxylic
CID 23506162
2-Propan-2-ylcyclohexene-1-carboxylic acid
CID 23595836
2-Chloro-5-(trifluoromethyl)cyclohexene-1-carboxylic acid
CID 81605665
3-Methyl-1-cyclopentene-1,2-dicarboxylic acid
CID 4162485
3,5-Dimethyl-1-cyclohexene-1,2-dicarboxylic acid
CID 4649406
5,6-Dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
CID 13835678
5-Methyl-1-cyclohexene-1-carboxylic acid
CID 15272037
(Z)-2-cyclohexyl-3-propan-2-ylbut-2-enedioic acid
CID 16036751
(1Z,5Z)-3-butyl-7-(1-chloropentyl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid
CID 18928908

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-chloro-5-methylcyclohexene-1-carboxylic acid (CID 43154595) is 2-chloro-5-methylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-chloro-5-methylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-chloro-5-methylcyclohexene-1-carboxylic acid is CC1CCC(Cl)=C(C(=O)O)C1.
What is the InChIKey of 2-chloro-5-methylcyclohexene-1-carboxylic acid?
The InChIKey is XXIXGILTWJTYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-5-2-3-7(9)6(4-5)8(10)11/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-chloro-5-methylcyclohexene-1-carboxylic acid?
2-chloro-5-methylcyclohexene-1-carboxylic acid has a molecular weight of 174.63 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 43154595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).