bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate

C13H16O4 — CID 22987603

IUPACbis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate
SMILESC=CCOC(=O)/C=C(/CC=C)C(=O)OCC=C
InChIInChI=1S/C13H16O4/c1-4-7-11(13(15)17-9-6-3)10-12(14)16-8-5-2/h4-6,10H,1-3,7-9H2/b11-10-
InChIKeyWHEKZMQXWUOHTF-KHPPLWFESA-N
MW236.27 g/mol
LogP1.95
Rot. Bonds8

About bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate

bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate (PubChem CID 22987603) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate
PubChem CID22987603
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namebis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate
SMILESC=CCOC(=O)/C=C(/CC=C)C(=O)OCC=C
InChIInChI=1S/C13H16O4/c1-4-7-11(13(15)17-9-6-3)10-12(14)16-8-5-2/h4-6,10H,1-3,7-9H2/b11-10-
InChIKeyWHEKZMQXWUOHTF-KHPPLWFESA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate?
The IUPAC name of bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate (CID 22987603) is bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate.
What is the SMILES notation for bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate?
The canonical SMILES for bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate is C=CCOC(=O)/C=C(/CC=C)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate?
The InChIKey is WHEKZMQXWUOHTF-KHPPLWFESA-N. The full InChI is InChI=1S/C13H16O4/c1-4-7-11(13(15)17-9-6-3)10-12(14)16-8-5-2/h4-6,10H,1-3,7-9H2/b11-10-.
What are the key properties of bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate?
bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate has a molecular weight of 236.27 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (Z)-2-prop-2-enylbut-2-enedioate is sourced from PubChem (CID 22987603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).