dimethyl 2,2-bis(but-3-enyl)propanedioate

C13H20O4 — CID 15480719

IUPACdimethyl 2,2-bis(but-3-enyl)propanedioate
SMILESC=CCCC(CCC=C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-5-7-9-13(10-8-6-2,11(14)16-3)12(15)17-4/h5-6H,1-2,7-10H2,3-4H3
InChIKeyVVHBKDVZAURHBY-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds8

About dimethyl 2,2-bis(but-3-enyl)propanedioate

dimethyl 2,2-bis(but-3-enyl)propanedioate (PubChem CID 15480719) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2,2-bis(but-3-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis(but-3-enyl)propanedioate
PubChem CID15480719
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2,2-bis(but-3-enyl)propanedioate
SMILESC=CCCC(CCC=C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-5-7-9-13(10-8-6-2,11(14)16-3)12(15)17-4/h5-6H,1-2,7-10H2,3-4H3
InChIKeyVVHBKDVZAURHBY-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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

Diethyl diallylmalonate
CID 76664
Diethyl (1-methylbutyl)allylmalonate
CID 95451
1,1-Dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
1,3-Diethyl 2-(1-methylethyl)-2-(2-propen-1-yl)propanedioate
CID 13010734
Dimethyl diallylmalonate
CID 3084608
Propanedioic acid, bis(2-methyl-2-propenyl)-, dimethyl ester
CID 544267
Dimethyl 2-pent-4-enylpropanedioate
CID 13356533
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070
2,2-Di(3-butenyl)malonic acid
CID 373309
Diethyl 2-prop-2-enyl-2-(4,4,4-trifluorobutyl)propanedioate
CID 162400791
Dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis(but-3-enyl)propanedioate?
The IUPAC name of dimethyl 2,2-bis(but-3-enyl)propanedioate (CID 15480719) is dimethyl 2,2-bis(but-3-enyl)propanedioate.
What is the SMILES notation for dimethyl 2,2-bis(but-3-enyl)propanedioate?
The canonical SMILES for dimethyl 2,2-bis(but-3-enyl)propanedioate is C=CCCC(CCC=C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis(but-3-enyl)propanedioate?
The InChIKey is VVHBKDVZAURHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-7-9-13(10-8-6-2,11(14)16-3)12(15)17-4/h5-6H,1-2,7-10H2,3-4H3.
What are the key properties of dimethyl 2,2-bis(but-3-enyl)propanedioate?
dimethyl 2,2-bis(but-3-enyl)propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis(but-3-enyl)propanedioate is sourced from PubChem (CID 15480719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).