diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate

C37H56O12 — CID 158538108

IUPACdiethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1C.C=CCC(CC=C)(C(=O)OCC)C(=O)OCC.CCOC(=O)C1(C(=O)OCC)CC=CC1
InChIInChI=1S/2C13H20O4.C11H16O4/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-13;1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4;1-3-14-9(12)11(7-5-6-8-11)10(13)15-4-2/h10H,3,5-8H2,1-2,4H3;5-6H,1-2,7-10H2,3-4H3;5-6H,3-4,7-8H2,1-2H3
InChIKeyHOENRHXBUSRCKA-UHFFFAOYSA-N
MW692.84 g/mol
LogP5.79
Rot. Bonds16

About diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate

diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 158538108) has the molecular formula C37H56O12 and a molecular weight of 692.84 g/mol. Its IUPAC name is diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID158538108
Molecular FormulaC37H56O12
Molecular Weight692.84 g/mol
Exact Mass692.38
IUPAC Namediethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1C.C=CCC(CC=C)(C(=O)OCC)C(=O)OCC.CCOC(=O)C1(C(=O)OCC)CC=CC1
InChIInChI=1S/2C13H20O4.C11H16O4/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-13;1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4;1-3-14-9(12)11(7-5-6-8-11)10(13)15-4-2/h10H,3,5-8H2,1-2,4H3;5-6H,1-2,7-10H2,3-4H3;5-6H,3-4,7-8H2,1-2H3
InChIKeyHOENRHXBUSRCKA-UHFFFAOYSA-N
XLogP5.79
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
2-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10857592
Diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
CID 10881001
diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888
trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate
CID 10969312
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
Dimethyl 3-(cyclohexylidenemethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11044544
dimethyl (3aS,6R)-6-methyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 11064824

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate (CID 158538108) is diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)CC1C.C=CCC(CC=C)(C(=O)OCC)C(=O)OCC.CCOC(=O)C1(C(=O)OCC)CC=CC1.
What is the InChIKey of diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is HOENRHXBUSRCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20O4.C11H16O4/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-13;1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4;1-3-14-9(12)11(7-5-6-8-11)10(13)15-4-2/h10H,3,5-8H2,1-2,4H3;5-6H,1-2,7-10H2,3-4H3;5-6H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 692.84 g/mol, XLogP of 5.79, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis(prop-2-enyl)propanedioate;diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 158538108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).