2-cyclohexyl-3,3-dimethylbutanoyl chloride

C12H21ClO — CID 12772264

IUPAC2-cyclohexyl-3,3-dimethylbutanoyl chloride
SMILESCC(C)(C)C(C(=O)Cl)C1CCCCC1
InChIInChI=1S/C12H21ClO/c1-12(2,3)10(11(13)14)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3
InChIKeyCKARPBVAVXZNJV-UHFFFAOYSA-N
MW216.75 g/mol
LogP3.99
Rot. Bonds2

About 2-cyclohexyl-3,3-dimethylbutanoyl chloride

2-cyclohexyl-3,3-dimethylbutanoyl chloride (PubChem CID 12772264) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is 2-cyclohexyl-3,3-dimethylbutanoyl chloride.

Molecular Properties

Compound Name2-cyclohexyl-3,3-dimethylbutanoyl chloride
PubChem CID12772264
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name2-cyclohexyl-3,3-dimethylbutanoyl chloride
SMILESCC(C)(C)C(C(=O)Cl)C1CCCCC1
InChIInChI=1S/C12H21ClO/c1-12(2,3)10(11(13)14)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3
InChIKeyCKARPBVAVXZNJV-UHFFFAOYSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3,3-dimethylbutanoyl chloride?
The IUPAC name of 2-cyclohexyl-3,3-dimethylbutanoyl chloride (CID 12772264) is 2-cyclohexyl-3,3-dimethylbutanoyl chloride.
What is the SMILES notation for 2-cyclohexyl-3,3-dimethylbutanoyl chloride?
The canonical SMILES for 2-cyclohexyl-3,3-dimethylbutanoyl chloride is CC(C)(C)C(C(=O)Cl)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-3,3-dimethylbutanoyl chloride?
The InChIKey is CKARPBVAVXZNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO/c1-12(2,3)10(11(13)14)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-cyclohexyl-3,3-dimethylbutanoyl chloride?
2-cyclohexyl-3,3-dimethylbutanoyl chloride has a molecular weight of 216.75 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3,3-dimethylbutanoyl chloride is sourced from PubChem (CID 12772264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).