butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate

C12H21ClO2 — CID 565343

IUPACbutan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate
SMILESCCC(C)OC(=O)C1CCC(Cl)CC1C
InChIInChI=1S/C12H21ClO2/c1-4-9(3)15-12(14)11-6-5-10(13)7-8(11)2/h8-11H,4-7H2,1-3H3
InChIKeyCVDTYSSDCJAEQU-UHFFFAOYSA-N
MW232.75 g/mol
LogP3.37
Rot. Bonds3

About butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate

butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate (PubChem CID 565343) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate
PubChem CID565343
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Namebutan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate
SMILESCCC(C)OC(=O)C1CCC(Cl)CC1C
InChIInChI=1S/C12H21ClO2/c1-4-9(3)15-12(14)11-6-5-10(13)7-8(11)2/h8-11H,4-7H2,1-3H3
InChIKeyCVDTYSSDCJAEQU-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 butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate?
The IUPAC name of butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate (CID 565343) is butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate is CCC(C)OC(=O)C1CCC(Cl)CC1C.
What is the InChIKey of butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate?
The InChIKey is CVDTYSSDCJAEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO2/c1-4-9(3)15-12(14)11-6-5-10(13)7-8(11)2/h8-11H,4-7H2,1-3H3.
What are the key properties of butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate?
butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate 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 butan-2-yl 4-chloro-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 565343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).