diethyl 2-methylidenecyclopentane-1,1-dicarboxylate

C12H18O4 — CID 11806372

IUPACdiethyl 2-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CCCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-15-10(13)12(11(14)16-5-2)8-6-7-9(12)3/h3-8H2,1-2H3
InChIKeyDFQKKPBXHWXZJD-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds4

About diethyl 2-methylidenecyclopentane-1,1-dicarboxylate

diethyl 2-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 11806372) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl 2-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID11806372
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl 2-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CCCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-15-10(13)12(11(14)16-5-2)8-6-7-9(12)3/h3-8H2,1-2H3
InChIKeyDFQKKPBXHWXZJD-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-methylidenecyclopentane-1,1-dicarboxylate (CID 11806372) is diethyl 2-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-methylidenecyclopentane-1,1-dicarboxylate is C=C1CCCC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is DFQKKPBXHWXZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-15-10(13)12(11(14)16-5-2)8-6-7-9(12)3/h3-8H2,1-2H3.
What are the key properties of diethyl 2-methylidenecyclopentane-1,1-dicarboxylate?
diethyl 2-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11806372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).