2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane

C16H31Cl — CID 64767059

IUPAC2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane
SMILESCCCCCCC(C)(C)C1CCC(C)CC1Cl
InChIInChI=1S/C16H31Cl/c1-5-6-7-8-11-16(3,4)14-10-9-13(2)12-15(14)17/h13-15H,5-12H2,1-4H3
InChIKeySGQGESHQHKQDPC-UHFFFAOYSA-N
MW258.88 g/mol
LogP6.03
Rot. Bonds6

About 2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane

2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane (PubChem CID 64767059) has the molecular formula C16H31Cl and a molecular weight of 258.88 g/mol. Its IUPAC name is 2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane.

Molecular Properties

Compound Name2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane
PubChem CID64767059
Molecular FormulaC16H31Cl
Molecular Weight258.88 g/mol
Exact Mass258.21
IUPAC Name2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane
SMILESCCCCCCC(C)(C)C1CCC(C)CC1Cl
InChIInChI=1S/C16H31Cl/c1-5-6-7-8-11-16(3,4)14-10-9-13(2)12-15(14)17/h13-15H,5-12H2,1-4H3
InChIKeySGQGESHQHKQDPC-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.88
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane?
The IUPAC name of 2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane (CID 64767059) is 2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane.
What is the SMILES notation for 2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane?
The canonical SMILES for 2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane is CCCCCCC(C)(C)C1CCC(C)CC1Cl.
What is the InChIKey of 2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane?
The InChIKey is SGQGESHQHKQDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31Cl/c1-5-6-7-8-11-16(3,4)14-10-9-13(2)12-15(14)17/h13-15H,5-12H2,1-4H3.
What are the key properties of 2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane?
2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane has a molecular weight of 258.88 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-1-(2-methyloctan-2-yl)cyclohexane is sourced from PubChem (CID 64767059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).