3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid

C23H33NO2 — CID 54256501

IUPAC3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid
SMILESCCCCCCCCCC=CCCCNc1ccc(C#CC(=O)O)cc1
InChIInChI=1S/C23H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-24-22-17-14-21(15-18-22)16-19-23(25)26/h10-11,14-15,17-18,24H,2-9,12-13,20H2,1H3,(H,25,26)
InChIKeyRALBBQPNFQCVDB-UHFFFAOYSA-N
MW355.52 g/mol
LogP6.01
Rot. Bonds13

About 3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid

3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid (PubChem CID 54256501) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid
PubChem CID54256501
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid
SMILESCCCCCCCCCC=CCCCNc1ccc(C#CC(=O)O)cc1
InChIInChI=1S/C23H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-24-22-17-14-21(15-18-22)16-19-23(25)26/h10-11,14-15,17-18,24H,2-9,12-13,20H2,1H3,(H,25,26)
InChIKeyRALBBQPNFQCVDB-UHFFFAOYSA-N
XLogP6.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 56.01
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoic acid
CID 20549384
[4-(octadec-9-enylamino)phenoxy]methanesulfonic acid
CID 154161011
4-(icosa-5,8,11,14-tetraenylamino)phenol
CID 66995755
sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate
CID 88697998
2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid
CID 70437869
ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
CID 57184227
N-[(E)-hept-4-enyl]aniline
CID 101291016
2-hydroxy-5-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]benzoic acid
CID 70436521
1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate
CID 54024606
ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate
CID 57191725
4-(decylamino)benzonitrile
CID 23349332

Frequently Asked Questions

What is the IUPAC name of 3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid (CID 54256501) is 3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid is CCCCCCCCCC=CCCCNc1ccc(C#CC(=O)O)cc1.
What is the InChIKey of 3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid?
The InChIKey is RALBBQPNFQCVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-24-22-17-14-21(15-18-22)16-19-23(25)26/h10-11,14-15,17-18,24H,2-9,12-13,20H2,1H3,(H,25,26).
What are the key properties of 3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid?
3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid has a molecular weight of 355.52 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid is sourced from PubChem (CID 54256501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).