(Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury

C18H24HgO4 — CID 67726583

IUPAC(Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury
SMILESCCCCC(CC)C/C(=C/C(=O)O)C(=O)Oc1ccccc1.[Hg]
InChIInChI=1S/C18H24O4.Hg/c1-3-5-9-14(4-2)12-15(13-17(19)20)18(21)22-16-10-7-6-8-11-16;/h6-8,10-11,13-14H,3-5,9,12H2,1-2H3,(H,19,20);/b15-13-;
InChIKeyNOMUEFKFIGWGIC-ZDCVYKBASA-N
MW504.98 g/mol
LogP4.21
Rot. Bonds9

About (Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury

(Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury (PubChem CID 67726583) has the molecular formula C18H24HgO4 and a molecular weight of 504.98 g/mol. Its IUPAC name is (Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury.

Molecular Properties

Compound Name(Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury
PubChem CID67726583
Molecular FormulaC18H24HgO4
Molecular Weight504.98 g/mol
Exact Mass506.14
IUPAC Name(Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury
SMILESCCCCC(CC)C/C(=C/C(=O)O)C(=O)Oc1ccccc1.[Hg]
InChIInChI=1S/C18H24O4.Hg/c1-3-5-9-14(4-2)12-15(13-17(19)20)18(21)22-16-10-7-6-8-11-16;/h6-8,10-11,13-14H,3-5,9,12H2,1-2H3,(H,19,20);/b15-13-;
InChIKeyNOMUEFKFIGWGIC-ZDCVYKBASA-N
XLogP4.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of (Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury?
The IUPAC name of (Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury (CID 67726583) is (Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury.
What is the SMILES notation for (Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury?
The canonical SMILES for (Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury is CCCCC(CC)C/C(=C/C(=O)O)C(=O)Oc1ccccc1.[Hg].
What is the InChIKey of (Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury?
The InChIKey is NOMUEFKFIGWGIC-ZDCVYKBASA-N. The full InChI is InChI=1S/C18H24O4.Hg/c1-3-5-9-14(4-2)12-15(13-17(19)20)18(21)22-16-10-7-6-8-11-16;/h6-8,10-11,13-14H,3-5,9,12H2,1-2H3,(H,19,20);/b15-13-;.
What are the key properties of (Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury?
(Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury has a molecular weight of 504.98 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury is sourced from PubChem (CID 67726583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).