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

C10H12O3 — CID 13394382

IUPACmethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate
SMILESCOC(=O)C1CC2=C(CCC2)C1=O
InChIInChI=1S/C10H12O3/c1-13-10(12)8-5-6-3-2-4-7(6)9(8)11/h8H,2-5H2,1H3
InChIKeyGRMZGJHBPZLVAN-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.23
Rot. Bonds1

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

methyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate (PubChem CID 13394382) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate
PubChem CID13394382
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate
SMILESCOC(=O)C1CC2=C(CCC2)C1=O
InChIInChI=1S/C10H12O3/c1-13-10(12)8-5-6-3-2-4-7(6)9(8)11/h8H,2-5H2,1H3
InChIKeyGRMZGJHBPZLVAN-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.23
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

3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
Methyl 2,4-dimethyl-5-oxocyclopentene-1-carboxylate
CID 130027607
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
Methyl 3,4-dimethyl-2-oxocyclopent-3-ene-1-carboxylate
CID 11182841
Dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11311298
Dimethyl 5-oxo-6-trimethylgermyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 12013178
ethyl 2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
CID 85356982
Methyl 2-(2-oxo-3,4-dipropylcyclopent-3-en-1-yl)acetate
CID 101417802
methyl (1R,2R)-1,2-dimethyl-6-oxo-1,2,3,4,5,6-hexahydropentalene-1-carboxylate
CID 164889837
methyl 2-((1R,2R)-1,2-dimethyl-6-oxo-1,2,3,4,5,6-hexahydropentalen-1-yl)acetate
CID 164889861
Cyclohepten-4-one-3-carboxylic acid, 1,2-dimethyl-, methyl ester
CID 549223
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 methyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate?
The IUPAC name of methyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate (CID 13394382) is methyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate?
The canonical SMILES for methyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate is COC(=O)C1CC2=C(CCC2)C1=O.
What is the InChIKey of methyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate?
The InChIKey is GRMZGJHBPZLVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-13-10(12)8-5-6-3-2-4-7(6)9(8)11/h8H,2-5H2,1H3.
What are the key properties of methyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate?
methyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate has a molecular weight of 180.20 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate is sourced from PubChem (CID 13394382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).