1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride

C12H21ClO — CID 54373319

IUPAC1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride
SMILESCCC(C)(C)C1(C(=O)Cl)CCCCC1
InChIInChI=1S/C12H21ClO/c1-4-11(2,3)12(10(13)14)8-6-5-7-9-12/h4-9H2,1-3H3
InChIKeyUUTGKQSJYXWBHF-UHFFFAOYSA-N
MW216.75 g/mol
LogP4.14
Rot. Bonds3

About 1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride

1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride (PubChem CID 54373319) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride
PubChem CID54373319
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride
SMILESCCC(C)(C)C1(C(=O)Cl)CCCCC1
InChIInChI=1S/C12H21ClO/c1-4-11(2,3)12(10(13)14)8-6-5-7-9-12/h4-9H2,1-3H3
InChIKeyUUTGKQSJYXWBHF-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-methylbutan-2-yl)cyclohexane-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

Related Compounds

1-(2-methylbutan-2-yl)cycloheptan-1-amine
CID 90700569
[1-(2-methylbutan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 139892323
[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate
CID 126664053
ethyl 1-carbonochloridoylcyclohexane-1-carboxylate
CID 23208979
N-(1-chloro-2-methylbutan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106829007
(1-methylcyclopentyl) 2-ethyl-2,4,4-trimethylpentanoate
CID 144560389
1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid
CID 114497614
(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate
CID 174355146
(1-methylcyclohexyl) 2,3,3-trimethylpentanoate
CID 123317170
[2-[1-(2-methylbutan-2-yl)cyclohexyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 158067621
1-(1,1-difluoroethyl)cyclopentane-1-carboxylic acid
CID 84767538
1-(aminomethyl)cyclohexane-1-carbonyl chloride
CID 142629542

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride?
The IUPAC name of 1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride (CID 54373319) is 1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride.
What is the SMILES notation for 1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride?
The canonical SMILES for 1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride is CCC(C)(C)C1(C(=O)Cl)CCCCC1.
What is the InChIKey of 1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride?
The InChIKey is UUTGKQSJYXWBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO/c1-4-11(2,3)12(10(13)14)8-6-5-7-9-12/h4-9H2,1-3H3.
What are the key properties of 1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride?
1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride has a molecular weight of 216.75 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yl)cyclohexane-1-carbonyl chloride is sourced from PubChem (CID 54373319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).