bis(prop-2-enyl) (E)-but-2-enedioate;chloroethene

C12H15ClO4 — CID 22767035

IUPACbis(prop-2-enyl) (E)-but-2-enedioate;chloroethene
SMILESC=CCOC(=O)/C=C/C(=O)OCC=C.C=CCl
InChIInChI=1S/C10H12O4.C2H3Cl/c1-3-7-13-9(11)5-6-10(12)14-8-4-2;1-2-3/h3-6H,1-2,7-8H2;2H,1H2/b6-5+;
InChIKeyGGGBAPRLWLBMKH-IPZCTEOASA-N
MW258.70 g/mol
LogP2.37
Rot. Bonds6

About bis(prop-2-enyl) (E)-but-2-enedioate;chloroethene

bis(prop-2-enyl) (E)-but-2-enedioate;chloroethene (PubChem CID 22767035) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is bis(prop-2-enyl) (E)-but-2-enedioate;chloroethene.

Molecular Properties

Compound Namebis(prop-2-enyl) (E)-but-2-enedioate;chloroethene
PubChem CID22767035
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Namebis(prop-2-enyl) (E)-but-2-enedioate;chloroethene
SMILESC=CCOC(=O)/C=C/C(=O)OCC=C.C=CCl
InChIInChI=1S/C10H12O4.C2H3Cl/c1-3-7-13-9(11)5-6-10(12)14-8-4-2;1-2-3/h3-6H,1-2,7-8H2;2H,1H2/b6-5+;
InChIKeyGGGBAPRLWLBMKH-IPZCTEOASA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.37
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) (E)-but-2-enedioate;chloroethene?
The IUPAC name of bis(prop-2-enyl) (E)-but-2-enedioate;chloroethene (CID 22767035) is bis(prop-2-enyl) (E)-but-2-enedioate;chloroethene.
What is the SMILES notation for bis(prop-2-enyl) (E)-but-2-enedioate;chloroethene?
The canonical SMILES for bis(prop-2-enyl) (E)-but-2-enedioate;chloroethene is C=CCOC(=O)/C=C/C(=O)OCC=C.C=CCl.
What is the InChIKey of bis(prop-2-enyl) (E)-but-2-enedioate;chloroethene?
The InChIKey is GGGBAPRLWLBMKH-IPZCTEOASA-N. The full InChI is InChI=1S/C10H12O4.C2H3Cl/c1-3-7-13-9(11)5-6-10(12)14-8-4-2;1-2-3/h3-6H,1-2,7-8H2;2H,1H2/b6-5+;.
What are the key properties of bis(prop-2-enyl) (E)-but-2-enedioate;chloroethene?
bis(prop-2-enyl) (E)-but-2-enedioate;chloroethene has a molecular weight of 258.70 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (E)-but-2-enedioate;chloroethene is sourced from PubChem (CID 22767035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).