sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate

C19H32NNaO5 — CID 102210324

IUPACsodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate
SMILESCCCCCCCCCC/C=C/C(CC(=O)N(C)CC(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C19H33NO5.Na/c1-3-4-5-6-7-8-9-10-11-12-13-16(19(24)25)14-17(21)20(2)15-18(22)23;/h12-13,16H,3-11,14-15H2,1-2H3,(H,22,23)(H,24,25);/q;+1/p-1/b13-12+;
InChIKeyHCZWXSAPYSEDRY-UEIGIMKUSA-M
MW377.46 g/mol
LogP-0.62
Rot. Bonds15

About sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate

sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate (PubChem CID 102210324) has the molecular formula C19H32NNaO5 and a molecular weight of 377.46 g/mol. Its IUPAC name is sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate.

Molecular Properties

Compound Namesodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate
PubChem CID102210324
Molecular FormulaC19H32NNaO5
Molecular Weight377.46 g/mol
Exact Mass377.22
IUPAC Namesodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate
SMILESCCCCCCCCCC/C=C/C(CC(=O)N(C)CC(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C19H33NO5.Na/c1-3-4-5-6-7-8-9-10-11-12-13-16(19(24)25)14-17(21)20(2)15-18(22)23;/h12-13,16H,3-11,14-15H2,1-2H3,(H,22,23)(H,24,25);/q;+1/p-1/b13-12+;
InChIKeyHCZWXSAPYSEDRY-UEIGIMKUSA-M
XLogP-0.62
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
CID 173295475
2-tetradec-1-enylbutanedioic acid
CID 3018655
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
CID 162317914
CID 162317914
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid
CID 141484955
chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)
CID 173332021
ethanol;2-oct-1-enylbutanedioic acid
CID 175445551

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate?
The IUPAC name of sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate (CID 102210324) is sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate.
What is the SMILES notation for sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate?
The canonical SMILES for sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate is CCCCCCCCCC/C=C/C(CC(=O)N(C)CC(=O)[O-])C(=O)O.[Na+].
What is the InChIKey of sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate?
The InChIKey is HCZWXSAPYSEDRY-UEIGIMKUSA-M. The full InChI is InChI=1S/C19H33NO5.Na/c1-3-4-5-6-7-8-9-10-11-12-13-16(19(24)25)14-17(21)20(2)15-18(22)23;/h12-13,16H,3-11,14-15H2,1-2H3,(H,22,23)(H,24,25);/q;+1/p-1/b13-12+;.
What are the key properties of sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate?
sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate has a molecular weight of 377.46 g/mol, XLogP of -0.62, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate is sourced from PubChem (CID 102210324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).