dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate

C13H20O4 — CID 134872973

IUPACdimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC/C=C/C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-5-7-8-10-13(9-6-2,11(14)16-3)12(15)17-4/h5-7H,2,8-10H2,1,3-4H3/b7-5+
InChIKeyPXRFPGUFTGIZGN-FNORWQNLSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds7

About dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate (PubChem CID 134872973) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate
PubChem CID134872973
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC/C=C/C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-5-7-8-10-13(9-6-2,11(14)16-3)12(15)17-4/h5-7H,2,8-10H2,1,3-4H3/b7-5+
InChIKeyPXRFPGUFTGIZGN-FNORWQNLSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.25
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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Related Compounds

Methyl 1-methylcyclohex-3-ene-1-carboxylate
CID 110867
3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 12082921
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Dimethyl diallylmalonate
CID 3084608
Methyl trans-2,6,6-trimethyl-3-cyclohexene-1-carboxylate
CID 12082923
1-(Methoxycarbonyl)cyclopent-2-ene-1-carboxylic acid
CID 141135170
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
Propanedioic acid, bis(2-methyl-2-propenyl)-, dimethyl ester
CID 544267
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, dimethyl ester
CID 11127576
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate (CID 134872973) is dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate is C=CCC(CC/C=C/C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is PXRFPGUFTGIZGN-FNORWQNLSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-7-8-10-13(9-6-2,11(14)16-3)12(15)17-4/h5-7H,2,8-10H2,1,3-4H3/b7-5+.
What are the key properties of dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 134872973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).