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

C11H14O3 — CID 12951284

IUPACethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C2=C1CCC2
InChIInChI=1S/C11H14O3/c1-2-14-11(13)9-6-10(12)8-5-3-4-7(8)9/h9H,2-6H2,1H3
InChIKeyUHQXOAKLBLEGSC-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.62
Rot. Bonds2

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

ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate (PubChem CID 12951284) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate
PubChem CID12951284
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C2=C1CCC2
InChIInChI=1S/C11H14O3/c1-2-14-11(13)9-6-10(12)8-5-3-4-7(8)9/h9H,2-6H2,1H3
InChIKeyUHQXOAKLBLEGSC-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 5-oxo-1,2,3,3a,4,5-hexahydropentalene-3a-carboxylate
CID 12435736
methyl (4R,9aR)-1-acetyl-2-ethyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 376192
Methyl 1-acetyl-2-ethyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 495496
Methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate
CID 14199208
Methyl 2-(2-oxo-3,4-dipropylcyclopent-3-en-1-yl)acetate
CID 101417802
(1R,2R)-1,2-dimethyl-6-oxo-1,2,3,4,5,6-hexahydropentalene-1-carboxylic acid
CID 164889807
methyl (1R,2R)-1,2-dimethyl-6-oxo-1,2,3,4,5,6-hexahydropentalene-1-carboxylate
CID 164889837
Methyl 2-(3-ethyl-4-methyl-2-oxocyclopent-3-en-1-yl)acetate
CID 353899
(7,7-Dimethyl-1-oxo-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)acetic acid, ethyl ester
CID 595967
Acetic acid, 1-cyclohexenyl-1-(1-cyclopenten-3-one-1-yl)-, ethyl ester
CID 600433
Ethyl 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)acetate
CID 21669388
Ethyl 2-(3-methyl-5-oxocyclopenten-1-yl)acetate
CID 13174431

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate?
The IUPAC name of ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate (CID 12951284) is ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate is CCOC(=O)C1CC(=O)C2=C1CCC2.
What is the InChIKey of ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate?
The InChIKey is UHQXOAKLBLEGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-14-11(13)9-6-10(12)8-5-3-4-7(8)9/h9H,2-6H2,1H3.
What are the key properties of ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate?
ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 12951284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).