4,6,6-trimethylcyclohex-2-en-1-one

C9H14O — CID 10920581

IUPAC4,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1C=CC(=O)C(C)(C)C1
InChIInChI=1S/C9H14O/c1-7-4-5-8(10)9(2,3)6-7/h4-5,7H,6H2,1-3H3
InChIKeyPITBTMDYVRATGN-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.18
Rot. Bonds

About 4,6,6-trimethylcyclohex-2-en-1-one

4,6,6-trimethylcyclohex-2-en-1-one (PubChem CID 10920581) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 4,6,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,6,6-trimethylcyclohex-2-en-1-one
PubChem CID10920581
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name4,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1C=CC(=O)C(C)(C)C1
InChIInChI=1S/C9H14O/c1-7-4-5-8(10)9(2,3)6-7/h4-5,7H,6H2,1-3H3
InChIKeyPITBTMDYVRATGN-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of 4,6,6-trimethylcyclohex-2-en-1-one (CID 10920581) is 4,6,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4,6,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 4,6,6-trimethylcyclohex-2-en-1-one is CC1C=CC(=O)C(C)(C)C1.
What is the InChIKey of 4,6,6-trimethylcyclohex-2-en-1-one?
The InChIKey is PITBTMDYVRATGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7-4-5-8(10)9(2,3)6-7/h4-5,7H,6H2,1-3H3.
What are the key properties of 4,6,6-trimethylcyclohex-2-en-1-one?
4,6,6-trimethylcyclohex-2-en-1-one has a molecular weight of 138.21 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 10920581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).