diethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate

C13H20O4 — CID 564796

IUPACdiethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate
SMILESC=C1CC(C(=O)OCC)C(C(=O)OCC)C1C
InChIInChI=1S/C13H20O4/c1-5-16-12(14)10-7-8(3)9(4)11(10)13(15)17-6-2/h9-11H,3,5-7H2,1-2,4H3
InChIKeyGSXZGEONXGAKHV-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.94
Rot. Bonds4

About diethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate

diethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate (PubChem CID 564796) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate
PubChem CID564796
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate
SMILESC=C1CC(C(=O)OCC)C(C(=O)OCC)C1C
InChIInChI=1S/C13H20O4/c1-5-16-12(14)10-7-8(3)9(4)11(10)13(15)17-6-2/h9-11H,3,5-7H2,1-2,4H3
InChIKeyGSXZGEONXGAKHV-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 250483
diethyl (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 10955607
Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, dibutyl ester
CID 249582
diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate
CID 929224
3-O-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 250473
2(3H)-Furanone, 4,5-dihydro-4-(2-methyl-3-methylenebut-4-yl)-
CID 549665
Diethyl 4-methylenecyclopentane-1,2-dicarboxylate
CID 556160
Bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic acid, 2-methyl-, diethyl ester
CID 556803
Diethyl 4-ethylidene-cyclopentane-1,2-dicarboxylate
CID 564797
1,2-Cyclopentanedicarboxylic acid, 4-methylene-, dimethyl ester, trans-
CID 642644
Ethyl 2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 73820219
diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 10944474

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate?
The IUPAC name of diethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate (CID 564796) is diethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate is C=C1CC(C(=O)OCC)C(C(=O)OCC)C1C.
What is the InChIKey of diethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate?
The InChIKey is GSXZGEONXGAKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-16-12(14)10-7-8(3)9(4)11(10)13(15)17-6-2/h9-11H,3,5-7H2,1-2,4H3.
What are the key properties of diethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate?
diethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-4-methylidenecyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 564796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).