bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate

C18H24O8 — CID 135146372

IUPACbis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
SMILESC=CCOC(=O)/C=C/C(=O)OCC=C.CCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C10H12O4.C8H12O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2;1-3-11-7(9)5-6-8(10)12-4-2/h3-6H,1-2,7-8H2;5-6H,3-4H2,1-2H3/b6-5+;6-5-
InChIKeyVMZWCOAWNAFVSQ-JFFOEUGHSA-N
MW368.38 g/mol
LogP1.67
Rot. Bonds10

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

bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate (PubChem CID 135146372) has the molecular formula C18H24O8 and a molecular weight of 368.38 g/mol. Its IUPAC name is bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
PubChem CID135146372
Molecular FormulaC18H24O8
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Namebis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
SMILESC=CCOC(=O)/C=C/C(=O)OCC=C.CCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C10H12O4.C8H12O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2;1-3-11-7(9)5-6-8(10)12-4-2/h3-6H,1-2,7-8H2;5-6H,3-4H2,1-2H3/b6-5+;6-5-
InChIKeyVMZWCOAWNAFVSQ-JFFOEUGHSA-N
XLogP1.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate
CID 88748858
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate
CID 91698054
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
ethyl (E)-4-methylidenehex-2-enoate
CID 11126476
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate?
The IUPAC name of bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate (CID 135146372) is bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate.
What is the SMILES notation for bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate?
The canonical SMILES for bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate is C=CCOC(=O)/C=C/C(=O)OCC=C.CCOC(=O)/C=C\C(=O)OCC.
What is the InChIKey of bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate?
The InChIKey is VMZWCOAWNAFVSQ-JFFOEUGHSA-N. The full InChI is InChI=1S/C10H12O4.C8H12O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2;1-3-11-7(9)5-6-8(10)12-4-2/h3-6H,1-2,7-8H2;5-6H,3-4H2,1-2H3/b6-5+;6-5-.
What are the key properties of bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate?
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate has a molecular weight of 368.38 g/mol, XLogP of 1.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate is sourced from PubChem (CID 135146372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).