3-[hexadec-2-enoyl(methyl)amino]propanoic acid

C20H37NO3 — CID 139936776

IUPAC3-[hexadec-2-enoyl(methyl)amino]propanoic acid
SMILESCCCCCCCCCCCCCC=CC(=O)N(C)CCC(=O)O
InChIInChI=1S/C20H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)21(2)18-17-20(23)24/h15-16H,3-14,17-18H2,1-2H3,(H,23,24)
InChIKeyXVEVPIRILLSRDB-UHFFFAOYSA-N
MW339.52 g/mol
LogP5.18
Rot. Bonds16

About 3-[hexadec-2-enoyl(methyl)amino]propanoic acid

3-[hexadec-2-enoyl(methyl)amino]propanoic acid (PubChem CID 139936776) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 3-[hexadec-2-enoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[hexadec-2-enoyl(methyl)amino]propanoic acid
PubChem CID139936776
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name3-[hexadec-2-enoyl(methyl)amino]propanoic acid
SMILESCCCCCCCCCCCCCC=CC(=O)N(C)CCC(=O)O
InChIInChI=1S/C20H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)21(2)18-17-20(23)24/h15-16H,3-14,17-18H2,1-2H3,(H,23,24)
InChIKeyXVEVPIRILLSRDB-UHFFFAOYSA-N
XLogP5.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylpentadec-2-enamide
CID 123899063
potassium 2-[[(E)-dodec-2-enoyl]-methylamino]ethanesulfonate
CID 101283598
sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283620
4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284664
potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate
CID 101283610
sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate
CID 101283600
potassium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283622
sodium 3-[[(E)-heptadec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101284318
calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)
CID 101283914
2-hydroxyethyl-dimethyl-[2-[methyl-[(E)-non-2-enoyl]amino]ethyl]azanium
CID 101277776
potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101283909
(5E,9E)-hexacosa-5,9-dienoic acid
CID 5312573

Frequently Asked Questions

What is the IUPAC name of 3-[hexadec-2-enoyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[hexadec-2-enoyl(methyl)amino]propanoic acid (CID 139936776) is 3-[hexadec-2-enoyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[hexadec-2-enoyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[hexadec-2-enoyl(methyl)amino]propanoic acid is CCCCCCCCCCCCCC=CC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[hexadec-2-enoyl(methyl)amino]propanoic acid?
The InChIKey is XVEVPIRILLSRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)21(2)18-17-20(23)24/h15-16H,3-14,17-18H2,1-2H3,(H,23,24).
What are the key properties of 3-[hexadec-2-enoyl(methyl)amino]propanoic acid?
3-[hexadec-2-enoyl(methyl)amino]propanoic acid has a molecular weight of 339.52 g/mol, XLogP of 5.18, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hexadec-2-enoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 139936776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).