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

C11H16O3 — CID 73030532

IUPACethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)C1CC2CC(=O)CC2C1
InChIInChI=1S/C11H16O3/c1-2-14-11(13)9-3-7-5-10(12)6-8(7)4-9/h7-9H,2-6H2,1H3
InChIKeyKNNBQKGKSCDXLU-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.55
Rot. Bonds2

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

ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate (PubChem CID 73030532) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
PubChem CID73030532
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)C1CC2CC(=O)CC2C1
InChIInChI=1S/C11H16O3/c1-2-14-11(13)9-3-7-5-10(12)6-8(7)4-9/h7-9H,2-6H2,1H3
InChIKeyKNNBQKGKSCDXLU-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

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Related Compounds

ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
ethyl 8-aminobicyclo[3.2.1]octane-3-carboxylate
CID 69301071
ethyl 6-aminobicyclo[3.2.0]heptane-3-carboxylate
CID 165451948
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
diethyl 5-aminocyclohexane-1,3-dicarboxylate
CID 117273182
ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate
CID 90296606
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
ethyl 5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 59789428

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate?
The IUPAC name of ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate (CID 73030532) is ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate?
The canonical SMILES for ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate is CCOC(=O)C1CC2CC(=O)CC2C1.
What is the InChIKey of ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate?
The InChIKey is KNNBQKGKSCDXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-14-11(13)9-3-7-5-10(12)6-8(7)4-9/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate?
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-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 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate is sourced from PubChem (CID 73030532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).