2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid

C21H39NO3 — CID 6912870

IUPAC2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O
InChIInChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10-
InChIKeyDIOYAVUHUXAUPX-KHPPLWFESA-N
MW353.55 g/mol
LogP5.57
Rot. Bonds17

About 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid

2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid (PubChem CID 6912870) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid
PubChem CID6912870
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O
InChIInChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10-
InChIKeyDIOYAVUHUXAUPX-KHPPLWFESA-N
XLogP5.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-Arachidonoyl glycine
CID 5283389
N-Oleoylglycine
CID 6436908
Oleic acid diethanolamide
CID 5371728
(9Z,12Z)-N,N-Bis(2-hydroxyethyl)octadeca-9,12-dien-1-amide
CID 9976267
N-Linoleoyl glycine
CID 6433346
Sodium Oleoyl Sarcosinate
CID 23665642
(Z)-N-methyl-N-(1-oxo-9-octadecenyl)glycine, compound with 2,2',2''-nitrilotri(ethanol) (1:1)
CID 6436478
Oleamidopropyl Betaine
CID 6436555
carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide
CID 20838693
Glycine, N-methyl-N-(1-oxo-9-octadecen-1-yl)-, sodium salt (1:1)
CID 23675452
1-propanaminium, n-(carboxymethyl)-n,n-dimethyl-3-(((13z)-1-oxo-13-docosen-1-yl)amino)-, inner salt
CID 76962055
2-[[(Z)-13-[methyl-[methyl(pentyl)carbamoyl]amino]tridec-8-enoyl]amino]acetic acid
CID 66556284

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid (CID 6912870) is 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
The InChIKey is DIOYAVUHUXAUPX-KHPPLWFESA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10-.
What are the key properties of 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid has a molecular weight of 353.55 g/mol, XLogP of 5.57, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid is sourced from PubChem (CID 6912870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).