cerium;2-dodec-1-enylbutanedioic acid

C16H28CeO4 — CID 174928288

IUPACcerium;2-dodec-1-enylbutanedioic acid
SMILESCCCCCCCCCCC=CC(CC(=O)O)C(=O)O.[Ce]
InChIInChI=1S/C16H28O4.Ce/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);
InChIKeyNURSDANFWJDWAW-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.25
Rot. Bonds13

About cerium;2-dodec-1-enylbutanedioic acid

cerium;2-dodec-1-enylbutanedioic acid (PubChem CID 174928288) has the molecular formula C16H28CeO4 and a molecular weight of 424.51 g/mol. Its IUPAC name is cerium;2-dodec-1-enylbutanedioic acid.

Molecular Properties

Compound Namecerium;2-dodec-1-enylbutanedioic acid
PubChem CID174928288
Molecular FormulaC16H28CeO4
Molecular Weight424.51 g/mol
Exact Mass424.10
IUPAC Namecerium;2-dodec-1-enylbutanedioic acid
SMILESCCCCCCCCCCC=CC(CC(=O)O)C(=O)O.[Ce]
InChIInChI=1S/C16H28O4.Ce/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);
InChIKeyNURSDANFWJDWAW-UHFFFAOYSA-N
XLogP4.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tetradec-1-enylbutanedioic acid
CID 3018655
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
CID 162317914
CID 162317914
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
CID 173295475
ethanol;2-oct-1-enylbutanedioic acid
CID 175445551
butane-1,1-diol;2-dodec-1-enylbutanedioic acid
CID 174804232
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid
CID 6455059
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543
3-sulfanylcarbonyltridec-4-enoic acid
CID 139797986

Frequently Asked Questions

What is the IUPAC name of cerium;2-dodec-1-enylbutanedioic acid?
The IUPAC name of cerium;2-dodec-1-enylbutanedioic acid (CID 174928288) is cerium;2-dodec-1-enylbutanedioic acid.
What is the SMILES notation for cerium;2-dodec-1-enylbutanedioic acid?
The canonical SMILES for cerium;2-dodec-1-enylbutanedioic acid is CCCCCCCCCCC=CC(CC(=O)O)C(=O)O.[Ce].
What is the InChIKey of cerium;2-dodec-1-enylbutanedioic acid?
The InChIKey is NURSDANFWJDWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4.Ce/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(19)20)13-15(17)18;/h11-12,14H,2-10,13H2,1H3,(H,17,18)(H,19,20);.
What are the key properties of cerium;2-dodec-1-enylbutanedioic acid?
cerium;2-dodec-1-enylbutanedioic acid has a molecular weight of 424.51 g/mol, XLogP of 4.25, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;2-dodec-1-enylbutanedioic acid is sourced from PubChem (CID 174928288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).