2,2-dichloro-4-propylcyclohexan-1-one

C9H14Cl2O — CID 143443696

IUPAC2,2-dichloro-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(Cl)(Cl)C1
InChIInChI=1S/C9H14Cl2O/c1-2-3-7-4-5-8(12)9(10,11)6-7/h7H,2-6H2,1H3
InChIKeyAZSKCZZATRWVPI-UHFFFAOYSA-N
MW209.12 g/mol
LogP3.33
Rot. Bonds2

About 2,2-dichloro-4-propylcyclohexan-1-one

2,2-dichloro-4-propylcyclohexan-1-one (PubChem CID 143443696) has the molecular formula C9H14Cl2O and a molecular weight of 209.12 g/mol. Its IUPAC name is 2,2-dichloro-4-propylcyclohexan-1-one.

Molecular Properties

Compound Name2,2-dichloro-4-propylcyclohexan-1-one
PubChem CID143443696
Molecular FormulaC9H14Cl2O
Molecular Weight209.12 g/mol
Exact Mass208.04
IUPAC Name2,2-dichloro-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(Cl)(Cl)C1
InChIInChI=1S/C9H14Cl2O/c1-2-3-7-4-5-8(12)9(10,11)6-7/h7H,2-6H2,1H3
InChIKeyAZSKCZZATRWVPI-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.12
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2-dichloro-4-propylcyclohexan-1-one?
The IUPAC name of 2,2-dichloro-4-propylcyclohexan-1-one (CID 143443696) is 2,2-dichloro-4-propylcyclohexan-1-one.
What is the SMILES notation for 2,2-dichloro-4-propylcyclohexan-1-one?
The canonical SMILES for 2,2-dichloro-4-propylcyclohexan-1-one is CCCC1CCC(=O)C(Cl)(Cl)C1.
What is the InChIKey of 2,2-dichloro-4-propylcyclohexan-1-one?
The InChIKey is AZSKCZZATRWVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O/c1-2-3-7-4-5-8(12)9(10,11)6-7/h7H,2-6H2,1H3.
What are the key properties of 2,2-dichloro-4-propylcyclohexan-1-one?
2,2-dichloro-4-propylcyclohexan-1-one has a molecular weight of 209.12 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-4-propylcyclohexan-1-one is sourced from PubChem (CID 143443696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).