mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid

C10H8HgO4 — CID 67065285

IUPACmercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Oc1ccccc1.[Hg]
InChIInChI=1S/C10H8O4.Hg/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8;/h1-7H,(H,11,12);/b7-6-;
InChIKeyOTSYVPBONUKPJK-NAFXZHHSSA-N
MW392.76 g/mol
LogP1.23
Rot. Bonds3

About mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid

mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid (PubChem CID 67065285) has the molecular formula C10H8HgO4 and a molecular weight of 392.76 g/mol. Its IUPAC name is mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid.

Molecular Properties

Compound Namemercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
PubChem CID67065285
Molecular FormulaC10H8HgO4
Molecular Weight392.76 g/mol
Exact Mass394.01
IUPAC Namemercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Oc1ccccc1.[Hg]
InChIInChI=1S/C10H8O4.Hg/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8;/h1-7H,(H,11,12);/b7-6-;
InChIKeyOTSYVPBONUKPJK-NAFXZHHSSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.76
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
CID 6439541
(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
4-oxo-4-pyridin-3-yloxybut-2-enoic acid
CID 57184664
phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
CID 21203952
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(Z)-4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934916
(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid
CID 174429213
4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934918
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305

Frequently Asked Questions

What is the IUPAC name of mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid?
The IUPAC name of mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid (CID 67065285) is mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid.
What is the SMILES notation for mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid?
The canonical SMILES for mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid is O=C(O)/C=C\C(=O)Oc1ccccc1.[Hg].
What is the InChIKey of mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid?
The InChIKey is OTSYVPBONUKPJK-NAFXZHHSSA-N. The full InChI is InChI=1S/C10H8O4.Hg/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8;/h1-7H,(H,11,12);/b7-6-;.
What are the key properties of mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid?
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid has a molecular weight of 392.76 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid is sourced from PubChem (CID 67065285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).