ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate

C14H20O3 — CID 11009955

IUPACethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate
SMILESCCOC(=O)C1CC2CCC=C2CCCC1=O
InChIInChI=1S/C14H20O3/c1-2-17-14(16)12-9-11-7-3-5-10(11)6-4-8-13(12)15/h5,11-12H,2-4,6-9H2,1H3
InChIKeyVRHLONIHQOLWAJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.65
Rot. Bonds2

About ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate

ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate (PubChem CID 11009955) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate
PubChem CID11009955
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate
SMILESCCOC(=O)C1CC2CCC=C2CCCC1=O
InChIInChI=1S/C14H20O3/c1-2-17-14(16)12-9-11-7-3-5-10(11)6-4-8-13(12)15/h5,11-12H,2-4,6-9H2,1H3
InChIKeyVRHLONIHQOLWAJ-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate
CID 10198794
(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate
CID 159816590
ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate
CID 50923203
ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate
CID 11809985
ethyl 2-methylcyclohex-2-ene-1-carboxylate
CID 10397194
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
ethyl (3R)-4-oxoazepane-3-carboxylate
CID 34178972
ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
CID 141245686
ethyl 4-oxoazepane-3-carboxylate;hydrochloride
CID 22386148
1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate
CID 134924838
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
ethyl 2-cyanocyclohex-2-ene-1-carboxylate
CID 15051955

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate (CID 11009955) is ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate is CCOC(=O)C1CC2CCC=C2CCCC1=O.
What is the InChIKey of ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate?
The InChIKey is VRHLONIHQOLWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-17-14(16)12-9-11-7-3-5-10(11)6-4-8-13(12)15/h5,11-12H,2-4,6-9H2,1H3.
What are the key properties of ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate?
ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2,3,3a,4,5,7,8,9-octahydrocyclopenta[8]annulene-5-carboxylate is sourced from PubChem (CID 11009955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).