dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate

C13H18O4 — CID 11791244

IUPACdimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C(C)C1CC(C(=O)OC)(C(=O)OC)CC1=C
InChIInChI=1S/C13H18O4/c1-8(2)10-7-13(6-9(10)3,11(14)16-4)12(15)17-5/h10H,1,3,6-7H2,2,4-5H3
InChIKeyLPSJBOVQSDXDBU-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.86
Rot. Bonds3

About dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate

dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate (PubChem CID 11791244) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
PubChem CID11791244
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C(C)C1CC(C(=O)OC)(C(=O)OC)CC1=C
InChIInChI=1S/C13H18O4/c1-8(2)10-7-13(6-9(10)3,11(14)16-4)12(15)17-5/h10H,1,3,6-7H2,2,4-5H3
InChIKeyLPSJBOVQSDXDBU-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate (CID 11791244) is dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate is C=C(C)C1CC(C(=O)OC)(C(=O)OC)CC1=C.
What is the InChIKey of dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The InChIKey is LPSJBOVQSDXDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(2)10-7-13(6-9(10)3,11(14)16-4)12(15)17-5/h10H,1,3,6-7H2,2,4-5H3.
What are the key properties of dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11791244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).