sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride

C16H29NaO4 — CID 173295475

IUPACsodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
SMILESCCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C16H28O4.Na.H/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);;/q;+1;-1/b12-11+;;
InChIKeyJSBLIWSWYRCGGF-YHPRVSEPSA-N
MW308.39 g/mol
LogP1.37
Rot. Bonds13

About sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride

sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride (PubChem CID 173295475) has the molecular formula C16H29NaO4 and a molecular weight of 308.39 g/mol. Its IUPAC name is sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride.

Molecular Properties

Compound Namesodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
PubChem CID173295475
Molecular FormulaC16H29NaO4
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC Namesodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
SMILESCCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C16H28O4.Na.H/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);;/q;+1;-1/b12-11+;;
InChIKeyJSBLIWSWYRCGGF-YHPRVSEPSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.37
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'}

Analyze sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride 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

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
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
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 sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride?
The IUPAC name of sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride (CID 173295475) is sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride.
What is the SMILES notation for sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride?
The canonical SMILES for sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride is CCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride?
The InChIKey is JSBLIWSWYRCGGF-YHPRVSEPSA-N. The full InChI is InChI=1S/C16H28O4.Na.H/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);;/q;+1;-1/b12-11+;;.
What are the key properties of sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride?
sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride has a molecular weight of 308.39 g/mol, XLogP of 1.37, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride is sourced from PubChem (CID 173295475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).