1-(4-chlorobutan-2-yl)-3-methylcyclobutane

C9H17Cl — CID 123326544

IUPAC1-(4-chlorobutan-2-yl)-3-methylcyclobutane
SMILESCC1CC(C(C)CCCl)C1
InChIInChI=1S/C9H17Cl/c1-7-5-9(6-7)8(2)3-4-10/h7-9H,3-6H2,1-2H3
InChIKeyYLIIGJIQICEEHP-UHFFFAOYSA-N
MW160.69 g/mol
LogP3.30
Rot. Bonds3

About 1-(4-chlorobutan-2-yl)-3-methylcyclobutane

1-(4-chlorobutan-2-yl)-3-methylcyclobutane (PubChem CID 123326544) has the molecular formula C9H17Cl and a molecular weight of 160.69 g/mol. Its IUPAC name is 1-(4-chlorobutan-2-yl)-3-methylcyclobutane.

Molecular Properties

Compound Name1-(4-chlorobutan-2-yl)-3-methylcyclobutane
PubChem CID123326544
Molecular FormulaC9H17Cl
Molecular Weight160.69 g/mol
Exact Mass160.10
IUPAC Name1-(4-chlorobutan-2-yl)-3-methylcyclobutane
SMILESCC1CC(C(C)CCCl)C1
InChIInChI=1S/C9H17Cl/c1-7-5-9(6-7)8(2)3-4-10/h7-9H,3-6H2,1-2H3
InChIKeyYLIIGJIQICEEHP-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.69
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(4-chlorobutan-2-yl)-3-methylcyclobutane 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

4-(3,5-dimethylcyclohexyl)pentan-2-ol
CID 64730562
3-(3,5-dimethylcyclohexyl)-N-ethylbutan-1-amine
CID 81018914
1-(4,6-dimethyloctan-2-yl)-3-methylcyclobutane
CID 123289124
1-(4,7-dimethylnonan-2-yl)-3-methylcyclobutane
CID 123489822
1,3-dimethyl-5-pentan-2-ylcycloheptane
CID 57011378
1,2-dimethyl-4-pentan-2-ylcyclopentane
CID 123931283
4-(3,5-dimethylcyclohexyl)pentan-2-one
CID 64729153
1-(dichloromethyl)-3-methylcyclobutane
CID 89061461
1-(3,5-dimethylcyclohexyl)propane-1,2-diol
CID 103452734
4-(4-chlorobutan-2-yl)-1-methylcyclohexene
CID 123381181
3-(3,5-dimethylcyclohexyl)butan-2-ol
CID 79423302
1-(1-bromoethyl)-3-methylcyclobutane
CID 103565382

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutan-2-yl)-3-methylcyclobutane?
The IUPAC name of 1-(4-chlorobutan-2-yl)-3-methylcyclobutane (CID 123326544) is 1-(4-chlorobutan-2-yl)-3-methylcyclobutane.
What is the SMILES notation for 1-(4-chlorobutan-2-yl)-3-methylcyclobutane?
The canonical SMILES for 1-(4-chlorobutan-2-yl)-3-methylcyclobutane is CC1CC(C(C)CCCl)C1.
What is the InChIKey of 1-(4-chlorobutan-2-yl)-3-methylcyclobutane?
The InChIKey is YLIIGJIQICEEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl/c1-7-5-9(6-7)8(2)3-4-10/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(4-chlorobutan-2-yl)-3-methylcyclobutane?
1-(4-chlorobutan-2-yl)-3-methylcyclobutane has a molecular weight of 160.69 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutan-2-yl)-3-methylcyclobutane is sourced from PubChem (CID 123326544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).