2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one

C16H18O4 — CID 58591894

IUPAC2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one
SMILESCOc1ccc2c(c1)C(=O)C(CCC(C)=O)(C(C)=O)C2
InChIInChI=1S/C16H18O4/c1-10(17)6-7-16(11(2)18)9-12-4-5-13(20-3)8-14(12)15(16)19/h4-5,8H,6-7,9H2,1-3H3
InChIKeyDRSDZFNKNFYLCU-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.38
Rot. Bonds5

About 2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one

2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one (PubChem CID 58591894) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one.

Molecular Properties

Compound Name2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one
PubChem CID58591894
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one
SMILESCOc1ccc2c(c1)C(=O)C(CCC(C)=O)(C(C)=O)C2
InChIInChI=1S/C16H18O4/c1-10(17)6-7-16(11(2)18)9-12-4-5-13(20-3)8-14(12)15(16)19/h4-5,8H,6-7,9H2,1-3H3
InChIKeyDRSDZFNKNFYLCU-UHFFFAOYSA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-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

tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 102166533
5-(6-methoxy-3H-inden-1-yl)pentan-2-one
CID 158347332
methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate
CID 45102454
5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione
CID 117031904
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate
CID 122381321
ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101498334
6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one
CID 82888811
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
3-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 10776928
methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 134986725
3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 13096425
methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate
CID 122377038

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one?
The IUPAC name of 2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one (CID 58591894) is 2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one.
What is the SMILES notation for 2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one?
The canonical SMILES for 2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one is COc1ccc2c(c1)C(=O)C(CCC(C)=O)(C(C)=O)C2.
What is the InChIKey of 2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one?
The InChIKey is DRSDZFNKNFYLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-10(17)6-7-16(11(2)18)9-12-4-5-13(20-3)8-14(12)15(16)19/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one?
2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one has a molecular weight of 274.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-methoxy-2-(3-oxobutyl)-3H-inden-1-one is sourced from PubChem (CID 58591894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).