diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate

C18H28O6 — CID 135062912

IUPACdiethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate
SMILESC=C(CCC1CCC(C(=O)OCC)(C(=O)OCC)C1)C(=O)OCC
InChIInChI=1S/C18H28O6/c1-5-22-15(19)13(4)8-9-14-10-11-18(12-14,16(20)23-6-2)17(21)24-7-3/h14H,4-12H2,1-3H3
InChIKeyYBQRUFDXGTURKK-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.80
Rot. Bonds9

About diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate

diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate (PubChem CID 135062912) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate
PubChem CID135062912
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Namediethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate
SMILESC=C(CCC1CCC(C(=O)OCC)(C(=O)OCC)C1)C(=O)OCC
InChIInChI=1S/C18H28O6/c1-5-22-15(19)13(4)8-9-14-10-11-18(12-14,16(20)23-6-2)17(21)24-7-3/h14H,4-12H2,1-3H3
InChIKeyYBQRUFDXGTURKK-UHFFFAOYSA-N
XLogP2.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 58689529
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
Dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
Dimethyl 3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 15664802
diethyl (3E)-3-(butylselanylmethylidene)-4-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 15733855
Diethyl 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 101259783
dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 101487078
cis-diethyl (3S,4R)-3-methyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 101897662
Dimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 102311059
Ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate
CID 134853113
trans-diethyl (3R,4R)-3-(2-methoxy-2-oxoethyl)-4-(3-methylidenehept-1-en-2-yl)cyclopentane-1,1-dicarboxylate
CID 134947952

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate (CID 135062912) is diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate is C=C(CCC1CCC(C(=O)OCC)(C(=O)OCC)C1)C(=O)OCC.
What is the InChIKey of diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is YBQRUFDXGTURKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-5-22-15(19)13(4)8-9-14-10-11-18(12-14,16(20)23-6-2)17(21)24-7-3/h14H,4-12H2,1-3H3.
What are the key properties of diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate?
diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135062912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).