2-chloro-1,3,4-trimethylcyclohexane

C9H17Cl — CID 130255173

IUPAC2-chloro-1,3,4-trimethylcyclohexane
SMILESCC1CCC(C)C(Cl)C1C
InChIInChI=1S/C9H17Cl/c1-6-4-5-7(2)9(10)8(6)3/h6-9H,4-5H2,1-3H3
InChIKeyNENUZXHPIREUGG-UHFFFAOYSA-N
MW160.69 g/mol
LogP3.30
Rot. Bonds

About 2-chloro-1,3,4-trimethylcyclohexane

2-chloro-1,3,4-trimethylcyclohexane (PubChem CID 130255173) has the molecular formula C9H17Cl and a molecular weight of 160.69 g/mol. Its IUPAC name is 2-chloro-1,3,4-trimethylcyclohexane.

Molecular Properties

Compound Name2-chloro-1,3,4-trimethylcyclohexane
PubChem CID130255173
Molecular FormulaC9H17Cl
Molecular Weight160.69 g/mol
Exact Mass160.10
IUPAC Name2-chloro-1,3,4-trimethylcyclohexane
SMILESCC1CCC(C)C(Cl)C1C
InChIInChI=1S/C9H17Cl/c1-6-4-5-7(2)9(10)8(6)3/h6-9H,4-5H2,1-3H3
InChIKeyNENUZXHPIREUGG-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.69
LogP ≤ 53.30
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-1,3,4-trimethylcyclohexane?
The IUPAC name of 2-chloro-1,3,4-trimethylcyclohexane (CID 130255173) is 2-chloro-1,3,4-trimethylcyclohexane.
What is the SMILES notation for 2-chloro-1,3,4-trimethylcyclohexane?
The canonical SMILES for 2-chloro-1,3,4-trimethylcyclohexane is CC1CCC(C)C(Cl)C1C.
What is the InChIKey of 2-chloro-1,3,4-trimethylcyclohexane?
The InChIKey is NENUZXHPIREUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl/c1-6-4-5-7(2)9(10)8(6)3/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-chloro-1,3,4-trimethylcyclohexane?
2-chloro-1,3,4-trimethylcyclohexane has a molecular weight of 160.69 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3,4-trimethylcyclohexane is sourced from PubChem (CID 130255173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).