diethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate

C13H18O4 — CID 11075489

IUPACdiethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1=C
InChIInChI=1S/C13H18O4/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-13/h3-8H2,1-2H3
InChIKeyRBKQNRNYZUDZKZ-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.01
Rot. Bonds4

About diethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate

diethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate (PubChem CID 11075489) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is diethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate
PubChem CID11075489
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namediethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1=C
InChIInChI=1S/C13H18O4/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-13/h3-8H2,1-2H3
InChIKeyRBKQNRNYZUDZKZ-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (1-methylbutyl)allylmalonate
CID 95451
Propanedioic acid, bis(2-methyl-2-propenyl)-, dimethyl ester
CID 544267
Diethyl 2-(3-methylbut-3-enyl)propanedioate
CID 10751827
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
1-(Methoxymethyl)-3-methylidenecyclopentane-1-carboxylic acid
CID 177800104
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
Orxgagxxnjswfj-uhfffaoysa-
CID 10890027
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
Dimethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11009242

Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate (CID 11075489) is diethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)CC1=C.
What is the InChIKey of diethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is RBKQNRNYZUDZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-13/h3-8H2,1-2H3.
What are the key properties of diethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate?
diethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-dimethylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11075489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).