hexane-2,5-dione;3-methylcyclopent-2-en-1-one

C12H18O3 — CID 158719806

IUPAChexane-2,5-dione;3-methylcyclopent-2-en-1-one
SMILESCC(=O)CCC(C)=O.CC1=CC(=O)CC1
InChIInChI=1S/C6H10O2.C6H8O/c1-5(7)3-4-6(2)8;1-5-2-3-6(7)4-5/h3-4H2,1-2H3;4H,2-3H2,1H3
InChIKeyIJTRCUYXNVYCLP-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.24
Rot. Bonds3

About hexane-2,5-dione;3-methylcyclopent-2-en-1-one

hexane-2,5-dione;3-methylcyclopent-2-en-1-one (PubChem CID 158719806) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is hexane-2,5-dione;3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Namehexane-2,5-dione;3-methylcyclopent-2-en-1-one
PubChem CID158719806
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namehexane-2,5-dione;3-methylcyclopent-2-en-1-one
SMILESCC(=O)CCC(C)=O.CC1=CC(=O)CC1
InChIInChI=1S/C6H10O2.C6H8O/c1-5(7)3-4-6(2)8;1-5-2-3-6(7)4-5/h3-4H2,1-2H3;4H,2-3H2,1H3
InChIKeyIJTRCUYXNVYCLP-UHFFFAOYSA-N
XLogP2.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze hexane-2,5-dione;3-methylcyclopent-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

3-methylcyclopent-2-en-1-one
CID 162114643
hexane-2,5-dione
CID 8035
6-acetylcyclohept-5-ene-1,4-dione
CID 11052011
2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid
CID 14110033
(1E,7E)-1,8-bis(furan-2-yl)octa-1,7-diene-3,6-dione;furan-2-carbaldehyde;3-[(Z)-2-(furan-2-yl)ethenyl]cyclopent-2-en-1-one;(5E)-3-[(Z)-2-(furan-2-yl)ethenyl]-5-(furan-2-ylmethylidene)cyclopent-2-en-1-one;(E)-7-(furan-2-yl)hept-6-ene-2,5-dione;(5E)-5-(furan-2-ylmethylidene)-3-methylcyclopent-2-en-1-one;hexane-2,5-dione;3-methylcyclopent-2-en-1-one;molecular hydrogen
CID 158599017
4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 24975861
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
CID 19899303
3-(2-oxopropylamino)cyclohex-2-en-1-one
CID 86092292
lithium;carbanide;3,3-dimethylcyclopentan-1-one;iodocopper;3-methylcyclopent-2-en-1-one
CID 159063304
1-methyl-3-propan-2-ylidenecyclopentene
CID 150029885
(6S)-6-acetyl-3-methylcyclohex-2-en-1-one
CID 92840169

Frequently Asked Questions

What is the IUPAC name of hexane-2,5-dione;3-methylcyclopent-2-en-1-one?
The IUPAC name of hexane-2,5-dione;3-methylcyclopent-2-en-1-one (CID 158719806) is hexane-2,5-dione;3-methylcyclopent-2-en-1-one.
What is the SMILES notation for hexane-2,5-dione;3-methylcyclopent-2-en-1-one?
The canonical SMILES for hexane-2,5-dione;3-methylcyclopent-2-en-1-one is CC(=O)CCC(C)=O.CC1=CC(=O)CC1.
What is the InChIKey of hexane-2,5-dione;3-methylcyclopent-2-en-1-one?
The InChIKey is IJTRCUYXNVYCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C6H8O/c1-5(7)3-4-6(2)8;1-5-2-3-6(7)4-5/h3-4H2,1-2H3;4H,2-3H2,1H3.
What are the key properties of hexane-2,5-dione;3-methylcyclopent-2-en-1-one?
hexane-2,5-dione;3-methylcyclopent-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-2,5-dione;3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 158719806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).