(6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one

C9H13ClO — CID 3085735

IUPAC(6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@H](Cl)C(C)(C)C1
InChIInChI=1S/C9H13ClO/c1-6-4-7(11)8(10)9(2,3)5-6/h4,8H,5H2,1-3H3/t8-/m0/s1
InChIKeyLZSCSLQORLJIIM-QMMMGPOBSA-N
MW172.66 g/mol
LogP2.54
Rot. Bonds

About (6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one

(6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 3085735) has the molecular formula C9H13ClO and a molecular weight of 172.66 g/mol. Its IUPAC name is (6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID3085735
Molecular FormulaC9H13ClO
Molecular Weight172.66 g/mol
Exact Mass172.07
IUPAC Name(6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)[C@H](Cl)C(C)(C)C1
InChIInChI=1S/C9H13ClO/c1-6-4-7(11)8(10)9(2,3)5-6/h4,8H,5H2,1-3H3/t8-/m0/s1
InChIKeyLZSCSLQORLJIIM-QMMMGPOBSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one (CID 3085735) is (6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)[C@H](Cl)C(C)(C)C1.
What is the InChIKey of (6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is LZSCSLQORLJIIM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13ClO/c1-6-4-7(11)8(10)9(2,3)5-6/h4,8H,5H2,1-3H3/t8-/m0/s1.
What are the key properties of (6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one?
(6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 172.66 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-chloro-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 3085735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).