3,5-dimethylcyclohept-2-en-1-one

C9H14O — CID 170694473

IUPAC3,5-dimethylcyclohept-2-en-1-one
SMILESCC1=CC(=O)CCC(C)C1
InChIInChI=1S/C9H14O/c1-7-3-4-9(10)6-8(2)5-7/h6-7H,3-5H2,1-2H3
InChIKeyVFIYHMUSGAEQAA-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.32
Rot. Bonds

About 3,5-dimethylcyclohept-2-en-1-one

3,5-dimethylcyclohept-2-en-1-one (PubChem CID 170694473) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3,5-dimethylcyclohept-2-en-1-one.

Molecular Properties

Compound Name3,5-dimethylcyclohept-2-en-1-one
PubChem CID170694473
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3,5-dimethylcyclohept-2-en-1-one
SMILESCC1=CC(=O)CCC(C)C1
InChIInChI=1S/C9H14O/c1-7-3-4-9(10)6-8(2)5-7/h6-7H,3-5H2,1-2H3
InChIKeyVFIYHMUSGAEQAA-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,5-dimethylcyclohept-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

Related Compounds

Carvone, (+)-
CID 16724
Isophorone
CID 6544
Carvone, (+-)-
CID 7439
Carvone, (-)-
CID 439570
(+-)-Piperitone
CID 6987
Piperitone, L-
CID 107561
Tetrahydro-pseudo-ionone
CID 102604
7-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphthalenone
CID 61935
3-Methyl-5-propylcyclohex-2-en-1-one
CID 3782139
2-(3,7-Dimethyl-2,6-octadienyl)cyclopentanone
CID 6437428
(+)-Piperitone
CID 61362
4-Acetyl-1-methylcyclohexene
CID 93019

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylcyclohept-2-en-1-one?
The IUPAC name of 3,5-dimethylcyclohept-2-en-1-one (CID 170694473) is 3,5-dimethylcyclohept-2-en-1-one.
What is the SMILES notation for 3,5-dimethylcyclohept-2-en-1-one?
The canonical SMILES for 3,5-dimethylcyclohept-2-en-1-one is CC1=CC(=O)CCC(C)C1.
What is the InChIKey of 3,5-dimethylcyclohept-2-en-1-one?
The InChIKey is VFIYHMUSGAEQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7-3-4-9(10)6-8(2)5-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 3,5-dimethylcyclohept-2-en-1-one?
3,5-dimethylcyclohept-2-en-1-one has a molecular weight of 138.21 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylcyclohept-2-en-1-one is sourced from PubChem (CID 170694473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).