3-[[(Z)-octadec-9-enyl]amino]butanoic acid

C22H43NO2 — CID 88624856

IUPAC3-[[(Z)-octadec-9-enyl]amino]butanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNC(C)CC(=O)O
InChIInChI=1S/C22H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(2)20-22(24)25/h10-11,21,23H,3-9,12-20H2,1-2H3,(H,24,25)/b11-10-
InChIKeyCEZQAYOZFYHTFS-KHPPLWFESA-N
MW353.59 g/mol
LogP6.48
Rot. Bonds19

About 3-[[(Z)-octadec-9-enyl]amino]butanoic acid

3-[[(Z)-octadec-9-enyl]amino]butanoic acid (PubChem CID 88624856) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is 3-[[(Z)-octadec-9-enyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(Z)-octadec-9-enyl]amino]butanoic acid
PubChem CID88624856
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Name3-[[(Z)-octadec-9-enyl]amino]butanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNC(C)CC(=O)O
InChIInChI=1S/C22H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(2)20-22(24)25/h10-11,21,23H,3-9,12-20H2,1-2H3,(H,24,25)/b11-10-
InChIKeyCEZQAYOZFYHTFS-KHPPLWFESA-N
XLogP6.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.48
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

3-(undecylamino)butanoic acid
CID 57087674
(2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid
CID 54270433
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
CID 141489273
3-methyloctadec-9-enoic acid
CID 57233638
(Z,3S)-3-methyldodec-5-enoic acid
CID 169492038
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
CID 151267787
4-[[(Z)-octadec-9-enyl]amino]-4-oxo-3-sulfobutanoic acid
CID 20846321
methyl 3-(dodecylamino)butanoate
CID 110188383
3-propan-2-ylhenicos-12-enoic acid
CID 54379692
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-octadec-9-enyl]amino]butanoic acid?
The IUPAC name of 3-[[(Z)-octadec-9-enyl]amino]butanoic acid (CID 88624856) is 3-[[(Z)-octadec-9-enyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(Z)-octadec-9-enyl]amino]butanoic acid?
The canonical SMILES for 3-[[(Z)-octadec-9-enyl]amino]butanoic acid is CCCCCCCC/C=C\CCCCCCCCNC(C)CC(=O)O.
What is the InChIKey of 3-[[(Z)-octadec-9-enyl]amino]butanoic acid?
The InChIKey is CEZQAYOZFYHTFS-KHPPLWFESA-N. The full InChI is InChI=1S/C22H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(2)20-22(24)25/h10-11,21,23H,3-9,12-20H2,1-2H3,(H,24,25)/b11-10-.
What are the key properties of 3-[[(Z)-octadec-9-enyl]amino]butanoic acid?
3-[[(Z)-octadec-9-enyl]amino]butanoic acid has a molecular weight of 353.59 g/mol, XLogP of 6.48, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-octadec-9-enyl]amino]butanoic acid is sourced from PubChem (CID 88624856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).