2-chloro-2,4,4-trimethylhexane

C9H19Cl — CID 58017854

IUPAC2-chloro-2,4,4-trimethylhexane
SMILESCCC(C)(C)CC(C)(C)Cl
InChIInChI=1S/C9H19Cl/c1-6-8(2,3)7-9(4,5)10/h6-7H2,1-5H3
InChIKeyFQLMJNQITKAILT-UHFFFAOYSA-N
MW162.70 g/mol
LogP3.83
Rot. Bonds3

About 2-chloro-2,4,4-trimethylhexane

2-chloro-2,4,4-trimethylhexane (PubChem CID 58017854) has the molecular formula C9H19Cl and a molecular weight of 162.70 g/mol. Its IUPAC name is 2-chloro-2,4,4-trimethylhexane.

Molecular Properties

Compound Name2-chloro-2,4,4-trimethylhexane
PubChem CID58017854
Molecular FormulaC9H19Cl
Molecular Weight162.70 g/mol
Exact Mass162.12
IUPAC Name2-chloro-2,4,4-trimethylhexane
SMILESCCC(C)(C)CC(C)(C)Cl
InChIInChI=1S/C9H19Cl/c1-6-8(2,3)7-9(4,5)10/h6-7H2,1-5H3
InChIKeyFQLMJNQITKAILT-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.70
LogP ≤ 53.83
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-2,4,4-trimethylhexane?
The IUPAC name of 2-chloro-2,4,4-trimethylhexane (CID 58017854) is 2-chloro-2,4,4-trimethylhexane.
What is the SMILES notation for 2-chloro-2,4,4-trimethylhexane?
The canonical SMILES for 2-chloro-2,4,4-trimethylhexane is CCC(C)(C)CC(C)(C)Cl.
What is the InChIKey of 2-chloro-2,4,4-trimethylhexane?
The InChIKey is FQLMJNQITKAILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19Cl/c1-6-8(2,3)7-9(4,5)10/h6-7H2,1-5H3.
What are the key properties of 2-chloro-2,4,4-trimethylhexane?
2-chloro-2,4,4-trimethylhexane has a molecular weight of 162.70 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,4,4-trimethylhexane is sourced from PubChem (CID 58017854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).