3,4,4-trimethylcyclopent-2-en-1-one

C8H12O — CID 520476

IUPAC3,4,4-trimethylcyclopent-2-en-1-one
SMILESCC1=CC(=O)CC1(C)C
InChIInChI=1S/C8H12O/c1-6-4-7(9)5-8(6,2)3/h4H,5H2,1-3H3
InChIKeyBDINBSUUIUWFNH-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.93
Rot. Bonds

About 3,4,4-trimethylcyclopent-2-en-1-one

3,4,4-trimethylcyclopent-2-en-1-one (PubChem CID 520476) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3,4,4-trimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3,4,4-trimethylcyclopent-2-en-1-one
PubChem CID520476
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3,4,4-trimethylcyclopent-2-en-1-one
SMILESCC1=CC(=O)CC1(C)C
InChIInChI=1S/C8H12O/c1-6-4-7(9)5-8(6,2)3/h4H,5H2,1-3H3
InChIKeyBDINBSUUIUWFNH-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Carvone, (+)-
CID 16724
Isophorone
CID 6544
Carvone, (+-)-
CID 7439
Carvone, (-)-
CID 439570
beta-Damascenone
CID 5366074
Ketoisophorone
CID 62374
3-Methyl-2-cyclopenten-1-one
CID 17691
Damascenone
CID 62775
1,4-Dimethyl-3-cyclohexenyl methyl ketone
CID 65289
2,6,6-Trimethyl-2-cyclohexen-1-one
CID 88332
2-Cyclohexen-1-one, 4,4,6-trimethyl-
CID 114507
(6R)-3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-one
CID 439733

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethylcyclopent-2-en-1-one?
The IUPAC name of 3,4,4-trimethylcyclopent-2-en-1-one (CID 520476) is 3,4,4-trimethylcyclopent-2-en-1-one.
What is the SMILES notation for 3,4,4-trimethylcyclopent-2-en-1-one?
The canonical SMILES for 3,4,4-trimethylcyclopent-2-en-1-one is CC1=CC(=O)CC1(C)C.
What is the InChIKey of 3,4,4-trimethylcyclopent-2-en-1-one?
The InChIKey is BDINBSUUIUWFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-6-4-7(9)5-8(6,2)3/h4H,5H2,1-3H3.
What are the key properties of 3,4,4-trimethylcyclopent-2-en-1-one?
3,4,4-trimethylcyclopent-2-en-1-one has a molecular weight of 124.18 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylcyclopent-2-en-1-one is sourced from PubChem (CID 520476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).