1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate

C9H12O5 — CID 6433943

IUPAC1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCC1CO1
InChIInChI=1S/C9H12O5/c1-2-12-8(10)3-4-9(11)14-6-7-5-13-7/h3-4,7H,2,5-6H2,1H3/b4-3-
InChIKeySFUDBXKBPOKIIW-ARJAWSKDSA-N
MW200.19 g/mol
LogP0.05
Rot. Bonds5

About 1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate

1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate (PubChem CID 6433943) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate
PubChem CID6433943
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCC1CO1
InChIInChI=1S/C9H12O5/c1-2-12-8(10)3-4-9(11)14-6-7-5-13-7/h3-4,7H,2,5-6H2,1H3/b4-3-
InChIKeySFUDBXKBPOKIIW-ARJAWSKDSA-N
XLogP0.05
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxiran-2-ylmethyl (E)-pent-2-enoate
CID 19807411
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate
CID 174899415
bis[2-(oxiran-2-ylmethoxy)ethyl] (Z)-but-2-enedioate
CID 88755301
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
ethyl 2-(oxiran-2-ylmethoxy)prop-2-enoate
CID 141256557
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
1-O-ethyl 4-O-[(2-oxo-1,3-oxazolidin-4-yl)methyl] (E)-but-2-enedioate
CID 122480493
(Z)-but-2-enedioic acid;oxiran-2-ylmethyl prop-2-enoate
CID 174820193
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate (CID 6433943) is 1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OCC1CO1.
What is the InChIKey of 1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate?
The InChIKey is SFUDBXKBPOKIIW-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H12O5/c1-2-12-8(10)3-4-9(11)14-6-7-5-13-7/h3-4,7H,2,5-6H2,1H3/b4-3-.
What are the key properties of 1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate?
1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate has a molecular weight of 200.19 g/mol, XLogP of 0.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate is sourced from PubChem (CID 6433943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).