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

C12H18O4 — CID 102311059

IUPACdimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C(C)C1CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C12H18O4/c1-8(2)9-5-6-12(7-9,10(13)15-3)11(14)16-4/h9H,1,5-7H2,2-4H3
InChIKeyINSDAJYLSFZSKY-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds3

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

dimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate (PubChem CID 102311059) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
PubChem CID102311059
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C(C)C1CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C12H18O4/c1-8(2)9-5-6-12(7-9,10(13)15-3)11(14)16-4/h9H,1,5-7H2,2-4H3
InChIKeyINSDAJYLSFZSKY-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
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-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate (CID 102311059) is dimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate is C=C(C)C1CCC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The InChIKey is INSDAJYLSFZSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(2)9-5-6-12(7-9,10(13)15-3)11(14)16-4/h9H,1,5-7H2,2-4H3.
What are the key properties of dimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
dimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102311059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).