1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate

C12H21ClO2 — CID 87769774

IUPAC1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate
SMILESCC(OC(=O)CCl)C1CCCC(C)(C)C1
InChIInChI=1S/C12H21ClO2/c1-9(15-11(14)8-13)10-5-4-6-12(2,3)7-10/h9-10H,4-8H2,1-3H3
InChIKeyYPPHDCQZYJMYDN-UHFFFAOYSA-N
MW232.75 g/mol
LogP3.37
Rot. Bonds3

About 1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate

1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate (PubChem CID 87769774) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is 1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate.

Molecular Properties

Compound Name1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate
PubChem CID87769774
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Name1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate
SMILESCC(OC(=O)CCl)C1CCCC(C)(C)C1
InChIInChI=1S/C12H21ClO2/c1-9(15-11(14)8-13)10-5-4-6-12(2,3)7-10/h9-10H,4-8H2,1-3H3
InChIKeyYPPHDCQZYJMYDN-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate?
The IUPAC name of 1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate (CID 87769774) is 1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate.
What is the SMILES notation for 1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate?
The canonical SMILES for 1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate is CC(OC(=O)CCl)C1CCCC(C)(C)C1.
What is the InChIKey of 1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate?
The InChIKey is YPPHDCQZYJMYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO2/c1-9(15-11(14)8-13)10-5-4-6-12(2,3)7-10/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate?
1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate has a molecular weight of 232.75 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylcyclohexyl)ethyl 2-chloroacetate is sourced from PubChem (CID 87769774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).