diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate

C15H22O7 — CID 174899415

IUPACdiethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate
SMILESC=C(CC1CO1)C(=O)OC.CCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C8H12O4.C7H10O3/c1-3-11-7(9)5-6-8(10)12-4-2;1-5(7(8)9-2)3-6-4-10-6/h5-6H,3-4H2,1-2H3;6H,1,3-4H2,2H3/b6-5-;
InChIKeyIWEBYEHOWPUPDE-YSMBQZINSA-N
MW314.33 g/mol
LogP1.17
Rot. Bonds7

About diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate

diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate (PubChem CID 174899415) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Namediethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate
PubChem CID174899415
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Namediethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate
SMILESC=C(CC1CO1)C(=O)OC.CCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C8H12O4.C7H10O3/c1-3-11-7(9)5-6-8(10)12-4-2;1-5(7(8)9-2)3-6-4-10-6/h5-6H,3-4H2,1-2H3;6H,1,3-4H2,2H3/b6-5-;
InChIKeyIWEBYEHOWPUPDE-YSMBQZINSA-N
XLogP1.17
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(oxiran-2-ylmethyl)prop-2-enoate;methyl prop-2-enoate
CID 174793622
1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate
CID 6433943
methyl 4-hydroxy-2-methylidenepentanoate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate
CID 174788153
ethyl (E)-but-2-enoate;methyl 2-methylprop-2-enoate
CID 18785000
methyl 2-[(2-oxo-1,3-dioxolan-4-yl)methyl]prop-2-enoate
CID 54352126
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
CID 12527732
2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate
CID 173148627
butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid
CID 175434098
(Z)-4-ethoxy-4-oxobut-2-enoic acid;methyl 2-cyclohexylprop-2-enoate
CID 174885939
ethyl (2E)-4-ethenylimino-5-methoxyhexa-2,5-dienoate
CID 177208706
ethyl 2-(oxiran-2-ylmethoxy)prop-2-enoate
CID 141256557

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate?
The IUPAC name of diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate (CID 174899415) is diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate.
What is the SMILES notation for diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate?
The canonical SMILES for diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate is C=C(CC1CO1)C(=O)OC.CCOC(=O)/C=C\C(=O)OCC.
What is the InChIKey of diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate?
The InChIKey is IWEBYEHOWPUPDE-YSMBQZINSA-N. The full InChI is InChI=1S/C8H12O4.C7H10O3/c1-3-11-7(9)5-6-8(10)12-4-2;1-5(7(8)9-2)3-6-4-10-6/h5-6H,3-4H2,1-2H3;6H,1,3-4H2,2H3/b6-5-;.
What are the key properties of diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate?
diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate has a molecular weight of 314.33 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate is sourced from PubChem (CID 174899415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).