ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate

C14H20O3 — CID 10513982

IUPACethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate
SMILESCCOC(=O)C12CCCCC1=CC(=O)CCC2
InChIInChI=1S/C14H20O3/c1-2-17-13(16)14-8-4-3-6-11(14)10-12(15)7-5-9-14/h10H,2-9H2,1H3
InChIKeyKQEYERHJXQHVIZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.79
Rot. Bonds2

About ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate

ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate (PubChem CID 10513982) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate
PubChem CID10513982
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate
SMILESCCOC(=O)C12CCCCC1=CC(=O)CCC2
InChIInChI=1S/C14H20O3/c1-2-17-13(16)14-8-4-3-6-11(14)10-12(15)7-5-9-14/h10H,2-9H2,1H3
InChIKeyKQEYERHJXQHVIZ-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
Cyclohexanecarboxylic acid, 6-ethylidene-2,2,5-trimethyl-, ethyl ester
CID 175610
ethyl 6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 278206
Acremeremophilane H
CID 132520161
[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate?
The IUPAC name of ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate (CID 10513982) is ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate?
The canonical SMILES for ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate is CCOC(=O)C12CCCCC1=CC(=O)CCC2.
What is the InChIKey of ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate?
The InChIKey is KQEYERHJXQHVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-17-13(16)14-8-4-3-6-11(14)10-12(15)7-5-9-14/h10H,2-9H2,1H3.
What are the key properties of ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate?
ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate is sourced from PubChem (CID 10513982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).