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

C20H37NO3 — CID 6436908

IUPAC2-[[(Z)-octadec-9-enoyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O
InChIInChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/b10-9-
InChIKeyHPFXACZRFJDURI-KTKRTIGZSA-N
MW339.52 g/mol
LogP5.22
Rot. Bonds17

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

2-[[(Z)-octadec-9-enoyl]amino]acetic acid (PubChem CID 6436908) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-[[(Z)-octadec-9-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-octadec-9-enoyl]amino]acetic acid
PubChem CID6436908
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name2-[[(Z)-octadec-9-enoyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O
InChIInChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/b10-9-
InChIKeyHPFXACZRFJDURI-KTKRTIGZSA-N
XLogP5.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
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

2-[[(Z)-octadec-11-enoyl]amino]acetic acid
CID 135240006
2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid
CID 5353808
potassium;hydride;2-(octadecanoylamino)acetic acid
CID 174739574
sodium;2-(hexadecanoylamino)acetic acid;hydride
CID 173207705
2-[[(E)-non-5-enoyl]amino]acetic acid
CID 131802989
2-[4-(octanoylamino)butanoylamino]acetic acid
CID 170428184
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid
CID 164500425
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
N-tetradecyloctadec-9-enamide
CID 90860718

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]acetic acid (CID 6436908) is 2-[[(Z)-octadec-9-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-octadec-9-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-octadec-9-enoyl]amino]acetic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-octadec-9-enoyl]amino]acetic acid?
The InChIKey is HPFXACZRFJDURI-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/b10-9-.
What are the key properties of 2-[[(Z)-octadec-9-enoyl]amino]acetic acid?
2-[[(Z)-octadec-9-enoyl]amino]acetic acid has a molecular weight of 339.52 g/mol, XLogP of 5.22, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-octadec-9-enoyl]amino]acetic acid is sourced from PubChem (CID 6436908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).