1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate

C12H19ClO2 — CID 156880646

IUPAC1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate
SMILESCC(OC(=O)CCl)C1=CCC(C)(C)CC1
InChIInChI=1S/C12H19ClO2/c1-9(15-11(14)8-13)10-4-6-12(2,3)7-5-10/h4,9H,5-8H2,1-3H3
InChIKeyYYHIHMJCWDNMIT-UHFFFAOYSA-N
MW230.73 g/mol
LogP3.29
Rot. Bonds3

About 1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate

1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate (PubChem CID 156880646) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate
PubChem CID156880646
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate
SMILESCC(OC(=O)CCl)C1=CCC(C)(C)CC1
InChIInChI=1S/C12H19ClO2/c1-9(15-11(14)8-13)10-4-6-12(2,3)7-5-10/h4,9H,5-8H2,1-3H3
InChIKeyYYHIHMJCWDNMIT-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate?
The IUPAC name of 1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate (CID 156880646) is 1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate.
What is the SMILES notation for 1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate?
The canonical SMILES for 1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate is CC(OC(=O)CCl)C1=CCC(C)(C)CC1.
What is the InChIKey of 1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate?
The InChIKey is YYHIHMJCWDNMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-9(15-11(14)8-13)10-4-6-12(2,3)7-5-10/h4,9H,5-8H2,1-3H3.
What are the key properties of 1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate?
1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate has a molecular weight of 230.73 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexen-1-yl)ethyl 2-chloroacetate is sourced from PubChem (CID 156880646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).