dimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate

C13H18O4 — CID 21030517

IUPACdimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate
SMILESC=CC1CC(C=C)C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C13H18O4/c1-5-8-7-9(6-2)11(13(15)17-4)10(8)12(14)16-3/h5-6,8-11H,1-2,7H2,3-4H3
InChIKeyWVFAOGRMTFXUFT-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.57
Rot. Bonds4

About dimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate

dimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate (PubChem CID 21030517) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate
PubChem CID21030517
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate
SMILESC=CC1CC(C=C)C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C13H18O4/c1-5-8-7-9(6-2)11(13(15)17-4)10(8)12(14)16-3/h5-6,8-11H,1-2,7H2,3-4H3
InChIKeyWVFAOGRMTFXUFT-UHFFFAOYSA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate (CID 21030517) is dimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate is C=CC1CC(C=C)C(C(=O)OC)C1C(=O)OC.
What is the InChIKey of dimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate?
The InChIKey is WVFAOGRMTFXUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-8-7-9(6-2)11(13(15)17-4)10(8)12(14)16-3/h5-6,8-11H,1-2,7H2,3-4H3.
What are the key properties of dimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate?
dimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,5-bis(ethenyl)cyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 21030517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).