1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane

C12H23Cl — CID 63460977

IUPAC1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane
SMILESCCC(C)CC1CC(C)CCC1Cl
InChIInChI=1S/C12H23Cl/c1-4-9(2)7-11-8-10(3)5-6-12(11)13/h9-12H,4-8H2,1-3H3
InChIKeyCQVQPTOJVDWEBQ-UHFFFAOYSA-N
MW202.77 g/mol
LogP4.47
Rot. Bonds3

About 1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane

1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane (PubChem CID 63460977) has the molecular formula C12H23Cl and a molecular weight of 202.77 g/mol. Its IUPAC name is 1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane.

Molecular Properties

Compound Name1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane
PubChem CID63460977
Molecular FormulaC12H23Cl
Molecular Weight202.77 g/mol
Exact Mass202.15
IUPAC Name1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane
SMILESCCC(C)CC1CC(C)CCC1Cl
InChIInChI=1S/C12H23Cl/c1-4-9(2)7-11-8-10(3)5-6-12(11)13/h9-12H,4-8H2,1-3H3
InChIKeyCQVQPTOJVDWEBQ-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane?
The IUPAC name of 1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane (CID 63460977) is 1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane.
What is the SMILES notation for 1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane?
The canonical SMILES for 1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane is CCC(C)CC1CC(C)CCC1Cl.
What is the InChIKey of 1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane?
The InChIKey is CQVQPTOJVDWEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Cl/c1-4-9(2)7-11-8-10(3)5-6-12(11)13/h9-12H,4-8H2,1-3H3.
What are the key properties of 1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane?
1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane has a molecular weight of 202.77 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methyl-2-(2-methylbutyl)cyclohexane is sourced from PubChem (CID 63460977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).