sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate

C12H20NNaO3 — CID 102117328

IUPACsodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate
SMILESCCC/C=C/CCC(=O)N(C)CCC(=O)[O-].[Na+]
InChIInChI=1S/C12H21NO3.Na/c1-3-4-5-6-7-8-11(14)13(2)10-9-12(15)16;/h5-6H,3-4,7-10H2,1-2H3,(H,15,16);/q;+1/p-1/b6-5+;
InChIKeyRVUXUCLPKFIDLQ-IPZCTEOASA-M
MW249.29 g/mol
LogP-2.27
Rot. Bonds8

About sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate

sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate (PubChem CID 102117328) has the molecular formula C12H20NNaO3 and a molecular weight of 249.29 g/mol. Its IUPAC name is sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate
PubChem CID102117328
Molecular FormulaC12H20NNaO3
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Namesodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate
SMILESCCC/C=C/CCC(=O)N(C)CCC(=O)[O-].[Na+]
InChIInChI=1S/C12H21NO3.Na/c1-3-4-5-6-7-8-11(14)13(2)10-9-12(15)16;/h5-6H,3-4,7-10H2,1-2H3,(H,15,16);/q;+1/p-1/b6-5+;
InChIKeyRVUXUCLPKFIDLQ-IPZCTEOASA-M
XLogP-2.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-2.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N-dimethyloct-4-enamide
CID 13308679
potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate
CID 102117342
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)-N-methyldocosa-4,7,10,13,16,19-hexaenamide
CID 155528722
sodium 2-[bis[(E)-oct-4-enyl]amino]acetate
CID 101313363
2-[[(E)-dec-4-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 101277785
chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)
CID 173332021
sodium 2-[bis[(E)-dodec-8-enyl]amino]acetate
CID 101275710
sodium (4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenoate
CID 177254323
sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate
CID 102117313
(E)-N,N-dimethyldec-4-enamide
CID 13308680
3-(dipropylamino)propanoate
CID 23175384
(E)-N-[2-(dimethylamino)ethyl]oct-4-enamide
CID 102117814

Frequently Asked Questions

What is the IUPAC name of sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate?
The IUPAC name of sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate (CID 102117328) is sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate.
What is the SMILES notation for sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate?
The canonical SMILES for sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate is CCC/C=C/CCC(=O)N(C)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate?
The InChIKey is RVUXUCLPKFIDLQ-IPZCTEOASA-M. The full InChI is InChI=1S/C12H21NO3.Na/c1-3-4-5-6-7-8-11(14)13(2)10-9-12(15)16;/h5-6H,3-4,7-10H2,1-2H3,(H,15,16);/q;+1/p-1/b6-5+;.
What are the key properties of sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate?
sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate has a molecular weight of 249.29 g/mol, XLogP of -2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate is sourced from PubChem (CID 102117328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).