dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate

C15H20O7 — CID 11381390

IUPACdimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C(/C)OC(C)=O)C(CC=O)C1
InChIInChI=1S/C15H20O7/c1-9(22-10(2)17)12-8-15(13(18)20-3,14(19)21-4)7-11(12)5-6-16/h6,11H,5,7-8H2,1-4H3/b12-9+
InChIKeyKVNJJZWZAVZFPD-FMIVXFBMSA-N
MW312.32 g/mol
LogP1.15
Rot. Bonds5

About dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate

dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 11381390) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
PubChem CID11381390
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Namedimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C(/C)OC(C)=O)C(CC=O)C1
InChIInChI=1S/C15H20O7/c1-9(22-10(2)17)12-8-15(13(18)20-3,14(19)21-4)7-11(12)5-6-16/h6,11H,5,7-8H2,1-4H3/b12-9+
InChIKeyKVNJJZWZAVZFPD-FMIVXFBMSA-N
XLogP1.15
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
CID 15369601
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
Dimethyl 3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 15664802
diethyl (3aR)-5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037662
dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 101487078
diethyl (3S)-3-[(E)-but-2-enyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 155934825
Diethyl 3-propan-2-ylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 101905200
Diethyl 6-butyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 10245573
Diethyl 5-oxo-6-propan-2-yl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 10566744
Diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 10590919

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate (CID 11381390) is dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C/C(=C(/C)OC(C)=O)C(CC=O)C1.
What is the InChIKey of dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is KVNJJZWZAVZFPD-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H20O7/c1-9(22-10(2)17)12-8-15(13(18)20-3,14(19)21-4)7-11(12)5-6-16/h6,11H,5,7-8H2,1-4H3/b12-9+.
What are the key properties of dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate?
dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 312.32 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11381390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).