[(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury

C28H36Hg2O4 — CID 20509677

IUPAC[(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury
SMILESCCCCCCCCCC/C=C/C(C(=O)O)C([Hg]c1ccccc1)([Hg]c1ccccc1)C(=O)O
InChIInChI=1S/C16H26O4.2C6H5.2Hg/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;2*1-2-4-6-5-3-1;;/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20);2*1-5H;;/b12-11+;;;;
InChIKeySENBMEGOVWNJKY-MOSUJMLHSA-N
MW837.77 g/mol
LogP5.79
Rot. Bonds17

About [(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury

[(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury (PubChem CID 20509677) has the molecular formula C28H36Hg2O4 and a molecular weight of 837.77 g/mol. Its IUPAC name is [(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury.

Molecular Properties

Compound Name[(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury
PubChem CID20509677
Molecular FormulaC28H36Hg2O4
Molecular Weight837.77 g/mol
Exact Mass840.20
IUPAC Name[(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury
SMILESCCCCCCCCCC/C=C/C(C(=O)O)C([Hg]c1ccccc1)([Hg]c1ccccc1)C(=O)O
InChIInChI=1S/C16H26O4.2C6H5.2Hg/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;2*1-2-4-6-5-3-1;;/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20);2*1-5H;;/b12-11+;;;;
InChIKeySENBMEGOVWNJKY-MOSUJMLHSA-N
XLogP5.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.77
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-hydroxynonadec-4-ene-1,2,3-tricarboxylic acid
CID 10621731
(E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid
CID 59850518
2-[(E)-non-1-enyl]propanedioic acid
CID 156873732
2-[(Z)-pentadec-1-enyl]propanedioic acid
CID 156873718
2-[(Z)-oct-1-enyl]propanedioic acid
CID 156873601
2-[(E)-dodec-1-enyl]propanedioic acid
CID 22107420
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
(E,4R)-4-phenyldodec-5-en-2-one
CID 11357371
octadec-3-en-2-ylbenzene
CID 140717946
(E)-1-phenyloct-2-en-1-ol
CID 10822082
dodec-3-en-2-ylbenzene
CID 140717956
(E)-3-(benzenesulfonyl)dec-4-enoic acid
CID 69261483

Frequently Asked Questions

What is the IUPAC name of [(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury?
The IUPAC name of [(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury (CID 20509677) is [(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury.
What is the SMILES notation for [(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury?
The canonical SMILES for [(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury is CCCCCCCCCC/C=C/C(C(=O)O)C([Hg]c1ccccc1)([Hg]c1ccccc1)C(=O)O.
What is the InChIKey of [(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury?
The InChIKey is SENBMEGOVWNJKY-MOSUJMLHSA-N. The full InChI is InChI=1S/C16H26O4.2C6H5.2Hg/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;2*1-2-4-6-5-3-1;;/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20);2*1-5H;;/b12-11+;;;;.
What are the key properties of [(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury?
[(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury has a molecular weight of 837.77 g/mol, XLogP of 5.79, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury is sourced from PubChem (CID 20509677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).