ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate

C15H22O3 — CID 11064836

IUPACethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate
SMILESCCOC(=O)C1CCC2=C(CCCCCC2)C1=O
InChIInChI=1S/C15H22O3/c1-2-18-15(17)13-10-9-11-7-5-3-4-6-8-12(11)14(13)16/h13H,2-10H2,1H3
InChIKeyCGKPPAURUPLKHP-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.18
Rot. Bonds2

About ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate

ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate (PubChem CID 11064836) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate
PubChem CID11064836
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate
SMILESCCOC(=O)C1CCC2=C(CCCCCC2)C1=O
InChIInChI=1S/C15H22O3/c1-2-18-15(17)13-10-9-11-7-5-3-4-6-8-12(11)14(13)16/h13H,2-10H2,1H3
InChIKeyCGKPPAURUPLKHP-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
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 ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
Ethyl 2,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 13445702
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
Ethyl 4-ethyl-2-methyl-5-oxocyclopentene-1-carboxylate
CID 49840974
Ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate
CID 10330302
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate
CID 277115
Methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
CID 11054145
4-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
CID 22161043
diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11471505

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate (CID 11064836) is ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate is CCOC(=O)C1CCC2=C(CCCCCC2)C1=O.
What is the InChIKey of ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate?
The InChIKey is CGKPPAURUPLKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-18-15(17)13-10-9-11-7-5-3-4-6-8-12(11)14(13)16/h13H,2-10H2,1H3.
What are the key properties of ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate?
ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate is sourced from PubChem (CID 11064836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).