diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate

C13H20O4 — CID 122389284

IUPACdiethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1C
InChIInChI=1S/C13H20O4/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-13/h10H,3,5-8H2,1-2,4H3/t10-/m0/s1
InChIKeyBHAVTICCALJMJZ-JTQLQIEISA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds4

About diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate

diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 122389284) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID122389284
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1C
InChIInChI=1S/C13H20O4/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-13/h10H,3,5-8H2,1-2,4H3/t10-/m0/s1
InChIKeyBHAVTICCALJMJZ-JTQLQIEISA-N
XLogP2.09
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 ≤ 52.09
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'}

Analyze diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl (1-methylbutyl)allylmalonate
CID 95451
Diethyl 2-(3-methylbut-3-enyl)propanedioate
CID 10751827
1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Diethyl 3-methylidene-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 162400790
Dimethyl 3-methylene-4-vinyl-1,1-cyclopentanedicarboxylate
CID 10537100
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
Dimethyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11009242
1,1-Cyclopentanedicarboxylic acid, 2-methylene-, diethyl ester
CID 11806372
Ditert-butyl 3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 101859129
dimethyl (4Z)-3-ethenyl-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 176421935
Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate
CID 239611

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate (CID 122389284) is diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1C.
What is the InChIKey of diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is BHAVTICCALJMJZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20O4/c1-5-16-11(14)13(12(15)17-6-2)7-9(3)10(4)8-13/h10H,3,5-8H2,1-2,4H3/t10-/m0/s1.
What are the key properties of diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate?
diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 122389284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).