5-propanoylcyclohexane-1,3-dione

C9H12O3 — CID 159256323

IUPAC5-propanoylcyclohexane-1,3-dione
SMILESCCC(=O)C1CC(=O)CC(=O)C1
InChIInChI=1S/C9H12O3/c1-2-9(12)6-3-7(10)5-8(11)4-6/h6H,2-5H2,1H3
InChIKeyFTQHPBPFCJZVCL-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.90
Rot. Bonds2

About 5-propanoylcyclohexane-1,3-dione

5-propanoylcyclohexane-1,3-dione (PubChem CID 159256323) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-propanoylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-propanoylcyclohexane-1,3-dione
PubChem CID159256323
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name5-propanoylcyclohexane-1,3-dione
SMILESCCC(=O)C1CC(=O)CC(=O)C1
InChIInChI=1S/C9H12O3/c1-2-9(12)6-3-7(10)5-8(11)4-6/h6H,2-5H2,1H3
InChIKeyFTQHPBPFCJZVCL-UHFFFAOYSA-N
XLogP0.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-propanoylcyclohexane-1,3-dione 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

calcium bis(2-oxo-4-propanoylcyclohexane-1-carboxylate)
CID 141202121
4-(methylamino)-7-propanoyldithiocan-5-one
CID 170191832
2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione
CID 52950248
1-(4-hydroxycyclohexyl)propan-1-one
CID 51039861
1-(1,3-dithian-5-yl)propan-1-one
CID 58364445
4-propanoylcyclohexane-1-carboxamide
CID 118218321
1-[3-(methylamino)cyclobutyl]propan-1-one
CID 165469771
1-(azetidin-3-yl)propan-1-one;hydrochloride
CID 142435570
3-(2-ethylbutanoyl)cyclopentan-1-one
CID 79639128
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 112680633
1-hydroxy-3-propanoylpyrrolidine-2,5-dione
CID 18938729
6-(3-methylpentanoyl)thiocan-4-one
CID 59516737

Frequently Asked Questions

What is the IUPAC name of 5-propanoylcyclohexane-1,3-dione?
The IUPAC name of 5-propanoylcyclohexane-1,3-dione (CID 159256323) is 5-propanoylcyclohexane-1,3-dione.
What is the SMILES notation for 5-propanoylcyclohexane-1,3-dione?
The canonical SMILES for 5-propanoylcyclohexane-1,3-dione is CCC(=O)C1CC(=O)CC(=O)C1.
What is the InChIKey of 5-propanoylcyclohexane-1,3-dione?
The InChIKey is FTQHPBPFCJZVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-9(12)6-3-7(10)5-8(11)4-6/h6H,2-5H2,1H3.
What are the key properties of 5-propanoylcyclohexane-1,3-dione?
5-propanoylcyclohexane-1,3-dione has a molecular weight of 168.19 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propanoylcyclohexane-1,3-dione is sourced from PubChem (CID 159256323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).