sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate

C11H18NNaO3 — CID 102117313

IUPACsodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate
SMILESCCCC/C=C/CC(=O)N(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C11H19NO3.Na/c1-3-4-5-6-7-8-10(13)12(2)9-11(14)15;/h6-7H,3-5,8-9H2,1-2H3,(H,14,15);/q;+1/p-1/b7-6+;
InChIKeyAHFFXDPZRHAVDI-UHDJGPCESA-M
MW235.26 g/mol
LogP-2.66
Rot. Bonds7

About sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate

sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate (PubChem CID 102117313) has the molecular formula C11H18NNaO3 and a molecular weight of 235.26 g/mol. Its IUPAC name is sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate
PubChem CID102117313
Molecular FormulaC11H18NNaO3
Molecular Weight235.26 g/mol
Exact Mass235.12
IUPAC Namesodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate
SMILESCCCC/C=C/CC(=O)N(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C11H19NO3.Na/c1-3-4-5-6-7-8-10(13)12(2)9-11(14)15;/h6-7H,3-5,8-9H2,1-2H3,(H,14,15);/q;+1/p-1/b7-6+;
InChIKeyAHFFXDPZRHAVDI-UHDJGPCESA-M
XLogP-2.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-2.66
H-Bond Donors ≤ 50
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

2-[methyl-[(E)-oct-3-enoyl]amino]acetic acid
CID 102117295
chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)
CID 173332021
sodium 2-[[(E)-3-carboxypentadec-4-enoyl]-methylamino]acetate
CID 102210324
(E)-N,N-dimethyldec-3-enamide
CID 11321540
sodium 2-[bis[(E)-undec-5-enyl]amino]acetate
CID 101275676
sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate
CID 101285023
calcium bis(2-[methyl(tetradecanoyl)amino]acetate)
CID 168911681
disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate
CID 71430810
sodium 2-[bis[(E)-oct-4-enyl]amino]acetate
CID 101313363
sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate
CID 101275644
(E)-octadec-13-enoate
CID 19042742
icosa-5,15-dienoate
CID 57350570

Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate?
The IUPAC name of sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate (CID 102117313) is sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate.
What is the SMILES notation for sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate?
The canonical SMILES for sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate is CCCC/C=C/CC(=O)N(C)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate?
The InChIKey is AHFFXDPZRHAVDI-UHDJGPCESA-M. The full InChI is InChI=1S/C11H19NO3.Na/c1-3-4-5-6-7-8-10(13)12(2)9-11(14)15;/h6-7H,3-5,8-9H2,1-2H3,(H,14,15);/q;+1/p-1/b7-6+;.
What are the key properties of sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate?
sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate has a molecular weight of 235.26 g/mol, XLogP of -2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate is sourced from PubChem (CID 102117313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).