diphenyl 2-dodec-1-enylbutanedioate;mercury

C28H36HgO4 — CID 174604431

IUPACdiphenyl 2-dodec-1-enylbutanedioate;mercury
SMILESCCCCCCCCCCC=CC(CC(=O)Oc1ccccc1)C(=O)Oc1ccccc1.[Hg]
InChIInChI=1S/C28H36O4.Hg/c1-2-3-4-5-6-7-8-9-10-13-18-24(28(30)32-26-21-16-12-17-22-26)23-27(29)31-25-19-14-11-15-20-25;/h11-22,24H,2-10,23H2,1H3;
InChIKeyANXNUVDRCZYULM-UHFFFAOYSA-N
MW637.18 g/mol
LogP7.29
Rot. Bonds15

About diphenyl 2-dodec-1-enylbutanedioate;mercury

diphenyl 2-dodec-1-enylbutanedioate;mercury (PubChem CID 174604431) has the molecular formula C28H36HgO4 and a molecular weight of 637.18 g/mol. Its IUPAC name is diphenyl 2-dodec-1-enylbutanedioate;mercury.

Molecular Properties

Compound Namediphenyl 2-dodec-1-enylbutanedioate;mercury
PubChem CID174604431
Molecular FormulaC28H36HgO4
Molecular Weight637.18 g/mol
Exact Mass638.23
IUPAC Namediphenyl 2-dodec-1-enylbutanedioate;mercury
SMILESCCCCCCCCCCC=CC(CC(=O)Oc1ccccc1)C(=O)Oc1ccccc1.[Hg]
InChIInChI=1S/C28H36O4.Hg/c1-2-3-4-5-6-7-8-9-10-13-18-24(28(30)32-26-21-16-12-17-22-26)23-27(29)31-25-19-14-11-15-20-25;/h11-22,24H,2-10,23H2,1H3;
InChIKeyANXNUVDRCZYULM-UHFFFAOYSA-N
XLogP7.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.18
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze diphenyl 2-dodec-1-enylbutanedioate;mercury with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl heptadec-3-enoate
CID 54292851
phenyl (E)-triacont-2-enoate
CID 23321595
phenyl docos-2-enoate
CID 54459055
butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)
CID 174385274
dimethyl 2-oct-1-enylbutanedioate
CID 57260825
mercury;phenyl octadecanoate
CID 158061503
phenyl 3-methylundecanoate
CID 175110466
oct-3-en-2-yl phenyl carbonate
CID 150709874
4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate
CID 159250960
phenyl 3-ethylpentadecanoate
CID 70007424
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-dodec-1-enylbutanedioate;mercury?
The IUPAC name of diphenyl 2-dodec-1-enylbutanedioate;mercury (CID 174604431) is diphenyl 2-dodec-1-enylbutanedioate;mercury.
What is the SMILES notation for diphenyl 2-dodec-1-enylbutanedioate;mercury?
The canonical SMILES for diphenyl 2-dodec-1-enylbutanedioate;mercury is CCCCCCCCCCC=CC(CC(=O)Oc1ccccc1)C(=O)Oc1ccccc1.[Hg].
What is the InChIKey of diphenyl 2-dodec-1-enylbutanedioate;mercury?
The InChIKey is ANXNUVDRCZYULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4.Hg/c1-2-3-4-5-6-7-8-9-10-13-18-24(28(30)32-26-21-16-12-17-22-26)23-27(29)31-25-19-14-11-15-20-25;/h11-22,24H,2-10,23H2,1H3;.
What are the key properties of diphenyl 2-dodec-1-enylbutanedioate;mercury?
diphenyl 2-dodec-1-enylbutanedioate;mercury has a molecular weight of 637.18 g/mol, XLogP of 7.29, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2-dodec-1-enylbutanedioate;mercury is sourced from PubChem (CID 174604431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).