2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride

C10H15ClO — CID 14042479

IUPAC2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
SMILESCC1=CCCC(C)(C)C1C(=O)Cl
InChIInChI=1S/C10H15ClO/c1-7-5-4-6-10(2,3)8(7)9(11)12/h5,8H,4,6H2,1-3H3
InChIKeyGSFUDIFPBVZHBI-UHFFFAOYSA-N
MW186.68 g/mol
LogP3.13
Rot. Bonds1

About 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride

2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride (PubChem CID 14042479) has the molecular formula C10H15ClO and a molecular weight of 186.68 g/mol. Its IUPAC name is 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride.

Molecular Properties

Compound Name2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
PubChem CID14042479
Molecular FormulaC10H15ClO
Molecular Weight186.68 g/mol
Exact Mass186.08
IUPAC Name2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
SMILESCC1=CCCC(C)(C)C1C(=O)Cl
InChIInChI=1S/C10H15ClO/c1-7-5-4-6-10(2,3)8(7)9(11)12/h5,8H,4,6H2,1-3H3
InChIKeyGSFUDIFPBVZHBI-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.68
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride?
The IUPAC name of 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride (CID 14042479) is 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride.
What is the SMILES notation for 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride?
The canonical SMILES for 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride is CC1=CCCC(C)(C)C1C(=O)Cl.
What is the InChIKey of 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride?
The InChIKey is GSFUDIFPBVZHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO/c1-7-5-4-6-10(2,3)8(7)9(11)12/h5,8H,4,6H2,1-3H3.
What are the key properties of 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride?
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride has a molecular weight of 186.68 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride is sourced from PubChem (CID 14042479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).