4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid

C21H31NO3 — CID 70541790

IUPAC4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid
SMILESCCCCCCCC/C=C/c1ccc(C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C21H31NO3/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21(25)22-17-10-12-20(23)24/h9,11,13-16H,2-8,10,12,17H2,1H3,(H,22,25)(H,23,24)/b11-9+
InChIKeyYIPNCHNDVAJOFP-PKNBQFBNSA-N
MW345.48 g/mol
LogP5.05
Rot. Bonds13

About 4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid

4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid (PubChem CID 70541790) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid
PubChem CID70541790
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid
SMILESCCCCCCCC/C=C/c1ccc(C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C21H31NO3/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21(25)22-17-10-12-20(23)24/h9,11,13-16H,2-8,10,12,17H2,1H3,(H,22,25)(H,23,24)/b11-9+
InChIKeyYIPNCHNDVAJOFP-PKNBQFBNSA-N
XLogP5.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid
CID 57265083
4-[[2-(4-dec-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid
CID 173360363
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
N-octadec-9-enylbenzamide
CID 54554566
4-[(4-hexanoylbenzoyl)amino]butanoic acid
CID 174552698
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
4-formyl-N-tricosylbenzamide
CID 166066746
4-formyl-N-octylbenzamide
CID 59691779
4-dec-1-enyl-N-phenylmethoxybenzamide
CID 54438023
N-ethyl-4-[(E)-pent-1-enyl]benzamide
CID 11644211
4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid
CID 54069213
4-hydroxy-N-icosa-5,8,11,14-tetraenylbenzamide
CID 53394478

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid (CID 70541790) is 4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid is CCCCCCCC/C=C/c1ccc(C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid?
The InChIKey is YIPNCHNDVAJOFP-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21(25)22-17-10-12-20(23)24/h9,11,13-16H,2-8,10,12,17H2,1H3,(H,22,25)(H,23,24)/b11-9+.
What are the key properties of 4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid?
4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid has a molecular weight of 345.48 g/mol, XLogP of 5.05, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 70541790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).