dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate

C12H16O5 — CID 101487078

IUPACdimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@H]1CC=O
InChIInChI=1S/C12H16O5/c1-8-6-12(10(14)16-2,11(15)17-3)7-9(8)4-5-13/h5,9H,1,4,6-7H2,2-3H3/t9-/m1/s1
InChIKeyOSUSCCVVEVZHJO-SECBINFHSA-N
MW240.25 g/mol
LogP0.87
Rot. Bonds4

About dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate

dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 101487078) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
PubChem CID101487078
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namedimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@H]1CC=O
InChIInChI=1S/C12H16O5/c1-8-6-12(10(14)16-2,11(15)17-3)7-9(8)4-5-13/h5,9H,1,4,6-7H2,2-3H3/t9-/m1/s1
InChIKeyOSUSCCVVEVZHJO-SECBINFHSA-N
XLogP0.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate (CID 101487078) is dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C[C@H]1CC=O.
What is the InChIKey of dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is OSUSCCVVEVZHJO-SECBINFHSA-N. The full InChI is InChI=1S/C12H16O5/c1-8-6-12(10(14)16-2,11(15)17-3)7-9(8)4-5-13/h5,9H,1,4,6-7H2,2-3H3/t9-/m1/s1.
What are the key properties of dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate?
dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101487078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).