4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury

C28H38Hg2O4 — CID 70400786

IUPAC4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury
SMILESCCCCCCCCCC/C=C/OC(=O)CCC(=O)O.[Hg]c1ccccc1.[Hg]c1ccccc1
InChIInChI=1S/C16H28O4.2C6H5.2Hg/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;2*1-2-4-6-5-3-1;;/h11,14H,2-10,12-13H2,1H3,(H,17,18);2*1-5H;;/b14-11+;;;;
InChIKeyTTWCPUDIJMWBDO-KJERPTQJSA-N
MW839.79 g/mol
LogP6.16
Rot. Bonds13

About 4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury

4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury (PubChem CID 70400786) has the molecular formula C28H38Hg2O4 and a molecular weight of 839.79 g/mol. Its IUPAC name is 4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury.

Molecular Properties

Compound Name4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury
PubChem CID70400786
Molecular FormulaC28H38Hg2O4
Molecular Weight839.79 g/mol
Exact Mass842.22
IUPAC Name4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury
SMILESCCCCCCCCCC/C=C/OC(=O)CCC(=O)O.[Hg]c1ccccc1.[Hg]c1ccccc1
InChIInChI=1S/C16H28O4.2C6H5.2Hg/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;2*1-2-4-6-5-3-1;;/h11,14H,2-10,12-13H2,1H3,(H,17,18);2*1-5H;;/b14-11+;;;;
InChIKeyTTWCPUDIJMWBDO-KJERPTQJSA-N
XLogP6.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.79
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
alumane;4-oct-1-enoxy-4-oxobutanoic acid
CID 173019028
barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid
CID 174053288
magnesium;4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid;hydride
CID 173357787
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
docos-1-enyl tetradecanoate
CID 141143815
octadec-1-enyl tetradecanoate
CID 71417711
undec-1-enyl pentanoate
CID 150139235
2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid
CID 175185141
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
bis(2-oct-1-enoxy-2-oxoethyl) butanedioate
CID 175251434

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury?
The IUPAC name of 4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury (CID 70400786) is 4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury.
What is the SMILES notation for 4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury?
The canonical SMILES for 4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury is CCCCCCCCCC/C=C/OC(=O)CCC(=O)O.[Hg]c1ccccc1.[Hg]c1ccccc1.
What is the InChIKey of 4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury?
The InChIKey is TTWCPUDIJMWBDO-KJERPTQJSA-N. The full InChI is InChI=1S/C16H28O4.2C6H5.2Hg/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;2*1-2-4-6-5-3-1;;/h11,14H,2-10,12-13H2,1H3,(H,17,18);2*1-5H;;/b14-11+;;;;.
What are the key properties of 4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury?
4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury has a molecular weight of 839.79 g/mol, XLogP of 6.16, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury is sourced from PubChem (CID 70400786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).