2-(octadec-9-enoylamino)butanoic acid

C22H41NO3 — CID 85040613

IUPAC2-(octadec-9-enoylamino)butanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CC)C(=O)O
InChIInChI=1S/C22H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20(4-2)22(25)26/h11-12,20H,3-10,13-19H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyBJWBBLXGIBDIRJ-UHFFFAOYSA-N
MW367.57 g/mol
LogP6.00
Rot. Bonds18

About 2-(octadec-9-enoylamino)butanoic acid

2-(octadec-9-enoylamino)butanoic acid (PubChem CID 85040613) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is 2-(octadec-9-enoylamino)butanoic acid.

Molecular Properties

Compound Name2-(octadec-9-enoylamino)butanoic acid
PubChem CID85040613
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name2-(octadec-9-enoylamino)butanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CC)C(=O)O
InChIInChI=1S/C22H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20(4-2)22(25)26/h11-12,20H,3-10,13-19H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyBJWBBLXGIBDIRJ-UHFFFAOYSA-N
XLogP6.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 56.00
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

(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
CID 155550276
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
CID 155102669
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
CID 171116957
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894

Frequently Asked Questions

What is the IUPAC name of 2-(octadec-9-enoylamino)butanoic acid?
The IUPAC name of 2-(octadec-9-enoylamino)butanoic acid (CID 85040613) is 2-(octadec-9-enoylamino)butanoic acid.
What is the SMILES notation for 2-(octadec-9-enoylamino)butanoic acid?
The canonical SMILES for 2-(octadec-9-enoylamino)butanoic acid is CCCCCCCCC=CCCCCCCCC(=O)NC(CC)C(=O)O.
What is the InChIKey of 2-(octadec-9-enoylamino)butanoic acid?
The InChIKey is BJWBBLXGIBDIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20(4-2)22(25)26/h11-12,20H,3-10,13-19H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-(octadec-9-enoylamino)butanoic acid?
2-(octadec-9-enoylamino)butanoic acid has a molecular weight of 367.57 g/mol, XLogP of 6.00, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadec-9-enoylamino)butanoic acid is sourced from PubChem (CID 85040613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).