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

C12H16O3 — CID 12736093

IUPACethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2=C(CCC2)C1C
InChIInChI=1S/C12H16O3/c1-3-15-12(14)10-7(2)8-5-4-6-9(8)11(10)13/h7,10H,3-6H2,1-2H3
InChIKeyHPNGQWYFGGRHLH-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.87
Rot. Bonds2

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

ethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate (PubChem CID 12736093) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate
PubChem CID12736093
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2=C(CCC2)C1C
InChIInChI=1S/C12H16O3/c1-3-15-12(14)10-7(2)8-5-4-6-9(8)11(10)13/h7,10H,3-6H2,1-2H3
InChIKeyHPNGQWYFGGRHLH-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.87
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

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 (3aR,4R)-3a-methyl-2-oxo-4-propan-2-yl-3,4,5,6-tetrahydropentalene-1-carboxylate
CID 138979911
methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate
CID 164669655

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate?
The IUPAC name of ethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate (CID 12736093) is ethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate is CCOC(=O)C1C(=O)C2=C(CCC2)C1C.
What is the InChIKey of ethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate?
The InChIKey is HPNGQWYFGGRHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-15-12(14)10-7(2)8-5-4-6-9(8)11(10)13/h7,10H,3-6H2,1-2H3.
What are the key properties of ethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate?
ethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate is sourced from PubChem (CID 12736093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).