(1-chloro-2-methylbutyl)cycloheptane

C12H23Cl — CID 130480756

IUPAC(1-chloro-2-methylbutyl)cycloheptane
SMILESCCC(C)C(Cl)C1CCCCCC1
InChIInChI=1S/C12H23Cl/c1-3-10(2)12(13)11-8-6-4-5-7-9-11/h10-12H,3-9H2,1-2H3
InChIKeyCFDKTQZICZLHSP-UHFFFAOYSA-N
MW202.77 g/mol
LogP4.61
Rot. Bonds3

About (1-chloro-2-methylbutyl)cycloheptane

(1-chloro-2-methylbutyl)cycloheptane (PubChem CID 130480756) has the molecular formula C12H23Cl and a molecular weight of 202.77 g/mol. Its IUPAC name is (1-chloro-2-methylbutyl)cycloheptane.

Molecular Properties

Compound Name(1-chloro-2-methylbutyl)cycloheptane
PubChem CID130480756
Molecular FormulaC12H23Cl
Molecular Weight202.77 g/mol
Exact Mass202.15
IUPAC Name(1-chloro-2-methylbutyl)cycloheptane
SMILESCCC(C)C(Cl)C1CCCCCC1
InChIInChI=1S/C12H23Cl/c1-3-10(2)12(13)11-8-6-4-5-7-9-11/h10-12H,3-9H2,1-2H3
InChIKeyCFDKTQZICZLHSP-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.77
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1-chloro-2-methylbutyl)cycloheptane 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

[(3R)-3-methylpentan-2-yl]cyclopentane
CID 144516432
(1-chloro-2-ethylhexyl)cyclohexane
CID 57175974
butan-2-ylcyclohexadecane
CID 123713671
1-chloroethylcyclododecane
CID 66468842
ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate
CID 57041187
butan-2-ylcyclohexane;ethane
CID 143005290
[(1S)-1-ethoxyethyl]cyclohexane
CID 59678198
[(2R)-3-methylhexan-2-yl]cyclopentane
CID 163746154
(2-chloro-3-methylpentyl)cyclopropane
CID 130480709
butan-2-ylcyclohexane;ethane;propane
CID 143477078
butan-2-ylcyclohexane;heptane
CID 143477095
(2-ethyl-3-methylpentyl)cyclohexane
CID 91213059

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methylbutyl)cycloheptane?
The IUPAC name of (1-chloro-2-methylbutyl)cycloheptane (CID 130480756) is (1-chloro-2-methylbutyl)cycloheptane.
What is the SMILES notation for (1-chloro-2-methylbutyl)cycloheptane?
The canonical SMILES for (1-chloro-2-methylbutyl)cycloheptane is CCC(C)C(Cl)C1CCCCCC1.
What is the InChIKey of (1-chloro-2-methylbutyl)cycloheptane?
The InChIKey is CFDKTQZICZLHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Cl/c1-3-10(2)12(13)11-8-6-4-5-7-9-11/h10-12H,3-9H2,1-2H3.
What are the key properties of (1-chloro-2-methylbutyl)cycloheptane?
(1-chloro-2-methylbutyl)cycloheptane has a molecular weight of 202.77 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methylbutyl)cycloheptane is sourced from PubChem (CID 130480756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).