ethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

C11H16O3 — CID 77238189

IUPACethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC2CCCC21
InChIInChI=1S/C11H16O3/c1-2-14-11(13)10-8-5-3-4-7(8)6-9(10)12/h7-8,10H,2-6H2,1H3
InChIKeyFIKNOYTUAJBWPK-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.55
Rot. Bonds2

About ethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

ethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (PubChem CID 77238189) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
PubChem CID77238189
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC2CCCC21
InChIInChI=1S/C11H16O3/c1-2-14-11(13)10-8-5-3-4-7(8)6-9(10)12/h7-8,10H,2-6H2,1H3
InChIKeyFIKNOYTUAJBWPK-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.55
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

Ethyl 2-oxocyclooctane-1-carboxylate
CID 227421
Methyl 3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 12481515
Methyl 2-oxo-octahydropentalene-1-carboxylate
CID 13697881
Methyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 373311
Ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
Ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 519961
Ethocyn
CID 131801058
Dimethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate
CID 13718204
2,2-Diethyl 5-oxo-octahydropentalene-2,2-dicarboxylate
CID 15647195
Ethyl 2-Cyclopentyl-3-Oxobutanoate
CID 17750296
methyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 21674543
6-(5-Ethoxyhept-1-yl)bicyclo[3.3.0]octan-3-one
CID 10400739

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The IUPAC name of ethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (CID 77238189) is ethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is CCOC(=O)C1C(=O)CC2CCCC21.
What is the InChIKey of ethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The InChIKey is FIKNOYTUAJBWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-14-11(13)10-8-5-3-4-7(8)6-9(10)12/h7-8,10H,2-6H2,1H3.
What are the key properties of ethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
ethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 77238189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).