sodium 3-(oct-2-enylamino)propanoate

C11H20NNaO2 — CID 174049613

IUPACsodium 3-(oct-2-enylamino)propanoate
SMILESCCCCCC=CCNCCC(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO2.Na/c1-2-3-4-5-6-7-9-12-10-8-11(13)14;/h6-7,12H,2-5,8-10H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyZXWJFMHUVWVWHE-UHFFFAOYSA-M
MW221.28 g/mol
LogP-2.14
Rot. Bonds9

About sodium 3-(oct-2-enylamino)propanoate

sodium 3-(oct-2-enylamino)propanoate (PubChem CID 174049613) has the molecular formula C11H20NNaO2 and a molecular weight of 221.28 g/mol. Its IUPAC name is sodium 3-(oct-2-enylamino)propanoate.

Molecular Properties

Compound Namesodium 3-(oct-2-enylamino)propanoate
PubChem CID174049613
Molecular FormulaC11H20NNaO2
Molecular Weight221.28 g/mol
Exact Mass221.14
IUPAC Namesodium 3-(oct-2-enylamino)propanoate
SMILESCCCCCC=CCNCCC(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO2.Na/c1-2-3-4-5-6-7-9-12-10-8-11(13)14;/h6-7,12H,2-5,8-10H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyZXWJFMHUVWVWHE-UHFFFAOYSA-M
XLogP-2.14
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-2.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(dec-2-enylamino)propanoic acid
CID 174049782
sodium;cobalt(2+);octadecanoate;octadec-9-enoate;tetradecanoate
CID 173324168
sodium 3-(dec-1-enylamino)propanoate
CID 168911697
(E)-tetradec-5-enoate
CID 22378170
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
sodium (4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenoate
CID 177254323
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
lithium (Z)-octadec-9-enoate
CID 23673654
iron(3+);(Z)-octadec-9-enoate
CID 22297787
tris(octadec-9-enoate);thulium(3+)
CID 173065522

Frequently Asked Questions

What is the IUPAC name of sodium 3-(oct-2-enylamino)propanoate?
The IUPAC name of sodium 3-(oct-2-enylamino)propanoate (CID 174049613) is sodium 3-(oct-2-enylamino)propanoate.
What is the SMILES notation for sodium 3-(oct-2-enylamino)propanoate?
The canonical SMILES for sodium 3-(oct-2-enylamino)propanoate is CCCCCC=CCNCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(oct-2-enylamino)propanoate?
The InChIKey is ZXWJFMHUVWVWHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21NO2.Na/c1-2-3-4-5-6-7-9-12-10-8-11(13)14;/h6-7,12H,2-5,8-10H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 3-(oct-2-enylamino)propanoate?
sodium 3-(oct-2-enylamino)propanoate has a molecular weight of 221.28 g/mol, XLogP of -2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(oct-2-enylamino)propanoate is sourced from PubChem (CID 174049613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).