2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane

C16H31Cl — CID 82923971

IUPAC2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane
SMILESCCC(CC)CC(C)(C)C1CCC(C)CC1Cl
InChIInChI=1S/C16H31Cl/c1-6-13(7-2)11-16(4,5)14-9-8-12(3)10-15(14)17/h12-15H,6-11H2,1-5H3
InChIKeyCFCCMZLSQUQWLQ-UHFFFAOYSA-N
MW258.88 g/mol
LogP5.88
Rot. Bonds5

About 2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane

2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane (PubChem CID 82923971) has the molecular formula C16H31Cl and a molecular weight of 258.88 g/mol. Its IUPAC name is 2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane.

Molecular Properties

Compound Name2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane
PubChem CID82923971
Molecular FormulaC16H31Cl
Molecular Weight258.88 g/mol
Exact Mass258.21
IUPAC Name2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane
SMILESCCC(CC)CC(C)(C)C1CCC(C)CC1Cl
InChIInChI=1S/C16H31Cl/c1-6-13(7-2)11-16(4,5)14-9-8-12(3)10-15(14)17/h12-15H,6-11H2,1-5H3
InChIKeyCFCCMZLSQUQWLQ-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
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-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane?
The IUPAC name of 2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane (CID 82923971) is 2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane.
What is the SMILES notation for 2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane?
The canonical SMILES for 2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane is CCC(CC)CC(C)(C)C1CCC(C)CC1Cl.
What is the InChIKey of 2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane?
The InChIKey is CFCCMZLSQUQWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31Cl/c1-6-13(7-2)11-16(4,5)14-9-8-12(3)10-15(14)17/h12-15H,6-11H2,1-5H3.
What are the key properties of 2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane?
2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane has a molecular weight of 258.88 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-ethyl-2-methylhexan-2-yl)-4-methylcyclohexane is sourced from PubChem (CID 82923971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).