dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate

C13H16O5 — CID 23649797

IUPACdimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(C)C2C(=O)CCC21
InChIInChI=1S/C13H16O5/c1-7-6-13(11(15)17-2,12(16)18-3)8-4-5-9(14)10(7)8/h6,8,10H,4-5H2,1-3H3
InChIKeyHGLBACCBQZFWIU-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.87
Rot. Bonds2

About dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate

dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate (PubChem CID 23649797) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate
PubChem CID23649797
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namedimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(C)C2C(=O)CCC21
InChIInChI=1S/C13H16O5/c1-7-6-13(11(15)17-2,12(16)18-3)8-4-5-9(14)10(7)8/h6,8,10H,4-5H2,1-3H3
InChIKeyHGLBACCBQZFWIU-UHFFFAOYSA-N
XLogP0.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
methyl 2-(2-methoxy-2-oxoethyl)-5-oxo-1-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
CID 15659838
methyl 2-[2-methyl-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 151386030
Dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate
CID 10956408
dimethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11075483
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate
CID 11394313
dimethyl (3R,3aS)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11736851
Dimethyl 5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11746673
methyl (3aR,6aS)-3-oxo-1,2,6,6a-tetrahydropentalene-3a-carboxylate
CID 12140620
methyl (3aR,6aS)-4-iodo-3-oxo-1,2,6,6a-tetrahydropentalene-3a-carboxylate
CID 12140631
methyl (3aR,4R,8aR)-7,8a-dimethyl-1-oxo-2,3,3a,4,5,8-hexahydroazulene-4-carboxylate
CID 12169718

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate (CID 23649797) is dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C(C)C2C(=O)CCC21.
What is the InChIKey of dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate?
The InChIKey is HGLBACCBQZFWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-7-6-13(11(15)17-2,12(16)18-3)8-4-5-9(14)10(7)8/h6,8,10H,4-5H2,1-3H3.
What are the key properties of dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate?
dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate is sourced from PubChem (CID 23649797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).