diethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate

C18H26O8 — CID 10970688

IUPACdiethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(/C=C/OC(C)=O)C(CC(=O)OC)C1
InChIInChI=1S/C18H26O8/c1-5-24-16(21)18(17(22)25-6-2)10-13(7-8-26-12(3)19)14(11-18)9-15(20)23-4/h7-8,13-14H,5-6,9-11H2,1-4H3/b8-7+
InChIKeyWWBRSQAYNYEQMF-BQYQJAHWSA-N
MW370.40 g/mol
LogP1.77
Rot. Bonds8

About diethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate

diethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 10970688) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is diethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
PubChem CID10970688
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Namediethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(/C=C/OC(C)=O)C(CC(=O)OC)C1
InChIInChI=1S/C18H26O8/c1-5-24-16(21)18(17(22)25-6-2)10-13(7-8-26-12(3)19)14(11-18)9-15(20)23-4/h7-8,13-14H,5-6,9-11H2,1-4H3/b8-7+
InChIKeyWWBRSQAYNYEQMF-BQYQJAHWSA-N
XLogP1.77
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Tetrakis(ethoxycarbonyl)norbornene
CID 15309121
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10705091
methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10799154
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
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

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate (CID 10970688) is diethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(/C=C/OC(C)=O)C(CC(=O)OC)C1.
What is the InChIKey of diethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is WWBRSQAYNYEQMF-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H26O8/c1-5-24-16(21)18(17(22)25-6-2)10-13(7-8-26-12(3)19)14(11-18)9-15(20)23-4/h7-8,13-14H,5-6,9-11H2,1-4H3/b8-7+.
What are the key properties of diethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate?
diethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 370.40 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(E)-2-acetyloxyethenyl]-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10970688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).