bis((Z)-but-2-enedioic acid);ethenyl acetate

C12H14O10 — CID 172778933

IUPACbis((Z)-but-2-enedioic acid);ethenyl acetate
SMILESC=COC(C)=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C4H4O4.C4H6O2/c2*5-3(6)1-2-4(7)8;1-3-6-4(2)5/h2*1-2H,(H,5,6)(H,7,8);3H,1H2,2H3/b2*2-1-;
InChIKeyNZJJUKUZCVQZJH-PAMPIZDHSA-N
MW318.23 g/mol
LogP0.12
Rot. Bonds5

About bis((Z)-but-2-enedioic acid);ethenyl acetate

bis((Z)-but-2-enedioic acid);ethenyl acetate (PubChem CID 172778933) has the molecular formula C12H14O10 and a molecular weight of 318.23 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);ethenyl acetate.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);ethenyl acetate
PubChem CID172778933
Molecular FormulaC12H14O10
Molecular Weight318.23 g/mol
Exact Mass318.06
IUPAC Namebis((Z)-but-2-enedioic acid);ethenyl acetate
SMILESC=COC(C)=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C4H4O4.C4H6O2/c2*5-3(6)1-2-4(7)8;1-3-6-4(2)5/h2*1-2H,(H,5,6)(H,7,8);3H,1H2,2H3/b2*2-1-;
InChIKeyNZJJUKUZCVQZJH-PAMPIZDHSA-N
XLogP0.12
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;ethene;ethenyl acetate
CID 174897820
acetic acid;acetyl acetate;ethenyl acetate
CID 158501483
ethenyl acetate
CID 7904
chloroethene;ethenol;4-ethenoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173332547
carbonofluoridic acid;ethenyl acetate
CID 157176220
but-2-enedioic acid;ethenyl acetate;styrene
CID 159833587
ethene;ethenyl acetate;hydrofluoride
CID 158693082
ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 88688200
acetic acid;ethenyl acetate;guanidine;palladium
CID 174359280
4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173368296
ethenyl acetate;formic acid
CID 175608061
ethenyl acetate;methoxyethene
CID 18921270

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);ethenyl acetate?
The IUPAC name of bis((Z)-but-2-enedioic acid);ethenyl acetate (CID 172778933) is bis((Z)-but-2-enedioic acid);ethenyl acetate.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);ethenyl acetate?
The canonical SMILES for bis((Z)-but-2-enedioic acid);ethenyl acetate is C=COC(C)=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);ethenyl acetate?
The InChIKey is NZJJUKUZCVQZJH-PAMPIZDHSA-N. The full InChI is InChI=1S/2C4H4O4.C4H6O2/c2*5-3(6)1-2-4(7)8;1-3-6-4(2)5/h2*1-2H,(H,5,6)(H,7,8);3H,1H2,2H3/b2*2-1-;.
What are the key properties of bis((Z)-but-2-enedioic acid);ethenyl acetate?
bis((Z)-but-2-enedioic acid);ethenyl acetate has a molecular weight of 318.23 g/mol, XLogP of 0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);ethenyl acetate is sourced from PubChem (CID 172778933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).