ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate

C19H20O3 — CID 12060096

IUPACethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)Cc2ccc(C3C=CC=C3)cc2C1
InChIInChI=1S/C19H20O3/c1-3-22-18(21)19(13(2)20)11-16-9-8-15(10-17(16)12-19)14-6-4-5-7-14/h4-10,14H,3,11-12H2,1-2H3
InChIKeyACBXMRNNLJAREK-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.13
Rot. Bonds4

About ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate

ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate (PubChem CID 12060096) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate
PubChem CID12060096
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Nameethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)Cc2ccc(C3C=CC=C3)cc2C1
InChIInChI=1S/C19H20O3/c1-3-22-18(21)19(13(2)20)11-16-9-8-15(10-17(16)12-19)14-6-4-5-7-14/h4-10,14H,3,11-12H2,1-2H3
InChIKeyACBXMRNNLJAREK-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroinden-2-yl)ethanone
CID 101337608
ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate
CID 102187373
triethyl 1,3-dihydroindene-2,2,5-tricarboxylate
CID 10359519
diethyl 3,5-dihydro-1H-cyclopropa[f]indene-4,4-dicarboxylate
CID 15641549
ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
triethyl 6-methyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 59398642
diethyl 4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 15814402
ethyl (2R)-2-amino-5-chloro-1,3-dihydroindene-2-carboxylate
CID 97290484
dimethyl 2-acetyl-1,3-dihydroindene-2,5-dicarboxylate
CID 10468672
diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 102097123
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate
CID 54763664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate (CID 12060096) is ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(C(C)=O)Cc2ccc(C3C=CC=C3)cc2C1.
What is the InChIKey of ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate?
The InChIKey is ACBXMRNNLJAREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-3-22-18(21)19(13(2)20)11-16-9-8-15(10-17(16)12-19)14-6-4-5-7-14/h4-10,14H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate?
ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 12060096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).