(4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate

C12H21ClO2 — CID 164738028

IUPAC(4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate
SMILESCC1(C)CCC(OC(=O)C(C)(C)Cl)CC1
InChIInChI=1S/C12H21ClO2/c1-11(2)7-5-9(6-8-11)15-10(14)12(3,4)13/h9H,5-8H2,1-4H3
InChIKeyKMMCSEMQCNUXLS-UHFFFAOYSA-N
MW232.75 g/mol
LogP3.52
Rot. Bonds2

About (4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate

(4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate (PubChem CID 164738028) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate
PubChem CID164738028
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Name(4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate
SMILESCC1(C)CCC(OC(=O)C(C)(C)Cl)CC1
InChIInChI=1S/C12H21ClO2/c1-11(2)7-5-9(6-8-11)15-10(14)12(3,4)13/h9H,5-8H2,1-4H3
InChIKeyKMMCSEMQCNUXLS-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, 2-chloro-, 1-(3,3-dimethylcyclohexyl)ethyl ester
CID 87769774
3,3,5-Trimethylcyclohexyl chloroacetate
CID 251038
(4-Tert-butylcyclohexyl) 2,2,2-trichloroacetate
CID 85894690
[(1R,5S)-3,3,5-trimethylcyclohexyl] 2-chloroacetate
CID 92235847
(4-Methylcyclohexyl) 2-chloropropanoate
CID 346290
(4,4-Dimethylcyclohexyl) butanoate
CID 19357654
(4,4-Dimethylcyclohexyl) acetate
CID 59391756
(4,4-Dimethylcyclohexyl) propanoate
CID 118176184
(4,4-Dimethylcyclohexyl) 2-methylpropanoate
CID 118176186
(4-Ethyl-4-methylcyclohexyl) 2-methylpropanoate
CID 130196115
(3,3-Dimethylcyclohexyl) 2-chloroacetate
CID 152348684
(4-Propylcyclohexyl) 2-chloro-2-methylpropanoate
CID 164737986

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate?
The IUPAC name of (4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate (CID 164738028) is (4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate is CC1(C)CCC(OC(=O)C(C)(C)Cl)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate?
The InChIKey is KMMCSEMQCNUXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO2/c1-11(2)7-5-9(6-8-11)15-10(14)12(3,4)13/h9H,5-8H2,1-4H3.
What are the key properties of (4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate?
(4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate has a molecular weight of 232.75 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate is sourced from PubChem (CID 164738028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).