diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate

C13H20O5 — CID 100987141

IUPACdiethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1CO
InChIInChI=1S/C13H20O5/c1-4-17-11(15)13(12(16)18-5-2)6-9(3)10(7-13)8-14/h10,14H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyFFLKLHYIWFZCDA-JTQLQIEISA-N
MW256.30 g/mol
LogP1.06
Rot. Bonds5

About diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate

diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 100987141) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID100987141
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namediethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1CO
InChIInChI=1S/C13H20O5/c1-4-17-11(15)13(12(16)18-5-2)6-9(3)10(7-13)8-14/h10,14H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyFFLKLHYIWFZCDA-JTQLQIEISA-N
XLogP1.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate
CID 177420023
dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 24973751
diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 154715867
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241
diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102133731
diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate
CID 102167404
ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate
CID 79560591
diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate
CID 16751754
ethyl 4-acetylpiperidine-4-carboxylate
CID 79001872
ethyl 1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate
CID 12035454

Frequently Asked Questions

What is the IUPAC name of diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate (CID 100987141) is diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1CO.
What is the InChIKey of diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is FFLKLHYIWFZCDA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20O5/c1-4-17-11(15)13(12(16)18-5-2)6-9(3)10(7-13)8-14/h10,14H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate?
diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 100987141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).