dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate

C13H18O5 — CID 134900450

IUPACdimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)CC1C(C)=O
InChIInChI=1S/C13H18O5/c1-5-9-6-13(11(15)17-3,12(16)18-4)7-10(9)8(2)14/h5,9-10H,1,6-7H2,2-4H3
InChIKeySMJLNIPVQRDOBS-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.12
Rot. Bonds4

About dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate

dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate (PubChem CID 134900450) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate
PubChem CID134900450
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)CC1C(C)=O
InChIInChI=1S/C13H18O5/c1-5-9-6-13(11(15)17-3,12(16)18-4)7-10(9)8(2)14/h5,9-10H,1,6-7H2,2-4H3
InChIKeySMJLNIPVQRDOBS-UHFFFAOYSA-N
XLogP1.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.12
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

dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
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 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11043232
dimethyl (2R)-2-ethenylcyclopentane-1,1-dicarboxylate
CID 11085103
methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
CID 11160714
diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate
CID 11208316
dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
CID 11780452
trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11957932
Dimethyl 3-acetyl-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 13718192

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate (CID 134900450) is dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate is C=CC1CC(C(=O)OC)(C(=O)OC)CC1C(C)=O.
What is the InChIKey of dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate?
The InChIKey is SMJLNIPVQRDOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-5-9-6-13(11(15)17-3,12(16)18-4)7-10(9)8(2)14/h5,9-10H,1,6-7H2,2-4H3.
What are the key properties of dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate?
dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 134900450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).