[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury

C18H24HgO4 — CID 16684197

IUPAC[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)O[Hg]c1ccccc1
InChIInChI=1S/C12H20O4.C6H5.Hg/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;1-2-4-6-5-3-1;/h7-8,10H,3-6,9H2,1-2H3,(H,13,14);1-5H;/q;;+1/p-1/b8-7+;;
InChIKeyHSNHKPGAPVRKQV-MIIBGCIDSA-M
MW504.98 g/mol
LogP3.17
Rot. Bonds10

About [(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury

[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury (PubChem CID 16684197) has the molecular formula C18H24HgO4 and a molecular weight of 504.98 g/mol. Its IUPAC name is [(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury.

Molecular Properties

Compound Name[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
PubChem CID16684197
Molecular FormulaC18H24HgO4
Molecular Weight504.98 g/mol
Exact Mass506.14
IUPAC Name[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)O[Hg]c1ccccc1
InChIInChI=1S/C12H20O4.C6H5.Hg/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;1-2-4-6-5-3-1;/h7-8,10H,3-6,9H2,1-2H3,(H,13,14);1-5H;/q;;+1/p-1/b8-7+;;
InChIKeyHSNHKPGAPVRKQV-MIIBGCIDSA-M
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701260
2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807720
2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
CID 130331848
[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate
CID 134837892
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury?
The IUPAC name of [(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury (CID 16684197) is [(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury.
What is the SMILES notation for [(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury?
The canonical SMILES for [(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury is CCCCC(CC)COC(=O)/C=C/C(=O)O[Hg]c1ccccc1.
What is the InChIKey of [(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury?
The InChIKey is HSNHKPGAPVRKQV-MIIBGCIDSA-M. The full InChI is InChI=1S/C12H20O4.C6H5.Hg/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;1-2-4-6-5-3-1;/h7-8,10H,3-6,9H2,1-2H3,(H,13,14);1-5H;/q;;+1/p-1/b8-7+;;.
What are the key properties of [(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury?
[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury has a molecular weight of 504.98 g/mol, XLogP of 3.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury is sourced from PubChem (CID 16684197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).