2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane

C16H31Cl — CID 64767325

IUPAC2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane
SMILESCC1CCC(C(C)(C)CCC(C)(C)C)C(Cl)C1
InChIInChI=1S/C16H31Cl/c1-12-7-8-13(14(17)11-12)16(5,6)10-9-15(2,3)4/h12-14H,7-11H2,1-6H3
InChIKeyFVGZXEHNFKXEEE-UHFFFAOYSA-N
MW258.88 g/mol
LogP5.88
Rot. Bonds3

About 2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane

2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane (PubChem CID 64767325) has the molecular formula C16H31Cl and a molecular weight of 258.88 g/mol. Its IUPAC name is 2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane.

Molecular Properties

Compound Name2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane
PubChem CID64767325
Molecular FormulaC16H31Cl
Molecular Weight258.88 g/mol
Exact Mass258.21
IUPAC Name2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane
SMILESCC1CCC(C(C)(C)CCC(C)(C)C)C(Cl)C1
InChIInChI=1S/C16H31Cl/c1-12-7-8-13(14(17)11-12)16(5,6)10-9-15(2,3)4/h12-14H,7-11H2,1-6H3
InChIKeyFVGZXEHNFKXEEE-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.88
LogP ≤ 55.88
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 2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane?
The IUPAC name of 2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane (CID 64767325) is 2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane.
What is the SMILES notation for 2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane?
The canonical SMILES for 2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane is CC1CCC(C(C)(C)CCC(C)(C)C)C(Cl)C1.
What is the InChIKey of 2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane?
The InChIKey is FVGZXEHNFKXEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31Cl/c1-12-7-8-13(14(17)11-12)16(5,6)10-9-15(2,3)4/h12-14H,7-11H2,1-6H3.
What are the key properties of 2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane?
2-chloro-4-methyl-1-(2,5,5-trimethylhexan-2-yl)cyclohexane has a molecular weight of 258.88 g/mol, XLogP of 5.88, 3 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-(2,5,5-trimethylhexan-2-yl)cyclohexane is sourced from PubChem (CID 64767325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).