2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione

C19H22O3 — CID 54057903

IUPAC2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(c2ccc3c(c2)CCC3)CC1=O
InChIInChI=1S/C19H22O3/c1-2-4-16(20)19-17(21)10-15(11-18(19)22)14-8-7-12-5-3-6-13(12)9-14/h7-9,15,19H,2-6,10-11H2,1H3
InChIKeyLXOKSOLYXPCFQM-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.18
Rot. Bonds4

About 2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione

2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione (PubChem CID 54057903) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione
PubChem CID54057903
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione
SMILESCCCC(=O)C1C(=O)CC(c2ccc3c(c2)CCC3)CC1=O
InChIInChI=1S/C19H22O3/c1-2-4-16(20)19-17(21)10-15(11-18(19)22)14-8-7-12-5-3-6-13(12)9-14/h7-9,15,19H,2-6,10-11H2,1H3
InChIKeyLXOKSOLYXPCFQM-UHFFFAOYSA-N
XLogP3.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-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

Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione (CID 54057903) is 2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione is CCCC(=O)C1C(=O)CC(c2ccc3c(c2)CCC3)CC1=O.
What is the InChIKey of 2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione?
The InChIKey is LXOKSOLYXPCFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-2-4-16(20)19-17(21)10-15(11-18(19)22)14-8-7-12-5-3-6-13(12)9-14/h7-9,15,19H,2-6,10-11H2,1H3.
What are the key properties of 2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione?
2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione has a molecular weight of 298.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-5-(2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 54057903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).