1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid

C9H15ClO2 — CID 165485551

IUPAC1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(Cl)(C(=O)O)CC1
InChIInChI=1S/C9H15ClO2/c1-8(2)3-5-9(10,6-4-8)7(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyRUOJOKRAFVBCLN-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.65
Rot. Bonds1

About 1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid

1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 165485551) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is 1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID165485551
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(Cl)(C(=O)O)CC1
InChIInChI=1S/C9H15ClO2/c1-8(2)3-5-9(10,6-4-8)7(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyRUOJOKRAFVBCLN-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.65
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

1-chlorocyclohexane-1,4-dicarboxylic acid
CID 21417345
1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid
CID 83225553
4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid
CID 4227726
4,4-dimethyl-1-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid
CID 79428838
1,6,6-trimethylcycloundecane-1-carboxylic acid
CID 70908763
4-chloro-1-methylcyclohexane-1-carboxylic acid
CID 12547623
cis-(1S,2R)-1,2-dichlorocyclobutane-1,2-dicarboxylic acid
CID 130618268
acetic acid;2,2-dichloro-1-methylcyclopropan-1-ol
CID 71377534
(1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylic acid
CID 7003716
1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 83226150
1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79428551
4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid
CID 12625643

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid (CID 165485551) is 1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid is CC1(C)CCC(Cl)(C(=O)O)CC1.
What is the InChIKey of 1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is RUOJOKRAFVBCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-8(2)3-5-9(10,6-4-8)7(11)12/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid?
1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 190.67 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 165485551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).