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

C11H14O3 — CID 13394381

IUPACethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)C1CC2=C(CCC2)C1=O
InChIInChI=1S/C11H14O3/c1-2-14-11(13)9-6-7-4-3-5-8(7)10(9)12/h9H,2-6H2,1H3
InChIKeyPJIQPQGCNBKXQQ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.62
Rot. Bonds2

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

ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate (PubChem CID 13394381) 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-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate
PubChem CID13394381
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)C1CC2=C(CCC2)C1=O
InChIInChI=1S/C11H14O3/c1-2-14-11(13)9-6-7-4-3-5-8(7)10(9)12/h9H,2-6H2,1H3
InChIKeyPJIQPQGCNBKXQQ-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

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
Ethyl 4-ethyl-2-methyl-5-oxocyclopentene-1-carboxylate
CID 49840974
Ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate
CID 10330302
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11471505
diethyl (3aR)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11808093
ethyl 2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
CID 85356982
diethyl (3aR)-5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037662
Geranyl ethyl laurate
CID 129776380
ethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate
CID 102310473
Bicyclo[4.3.0]non-1(6)-ene-4,7-dione-8-carboxylic acid, methyl ester
CID 610343

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate?
The IUPAC name of ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate (CID 13394381) is ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate is CCOC(=O)C1CC2=C(CCC2)C1=O.
What is the InChIKey of ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate?
The InChIKey is PJIQPQGCNBKXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-14-11(13)9-6-7-4-3-5-8(7)10(9)12/h9H,2-6H2,1H3.
What are the key properties of ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate?
ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-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-2-carboxylate is sourced from PubChem (CID 13394381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).