8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid

C33H55NO2 — CID 123861162

IUPAC8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid
SMILESCCCCCCC=CCC=CCCCCCCCN(CCCCCCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C33H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-29-34(31-32-26-21-20-22-27-32)30-25-19-16-17-23-28-33(35)36/h7-8,10-11,20-22,26-27H,2-6,9,12-19,23-25,28-31H2,1H3,(H,35,36)
InChIKeyHDWLTIWTEZTPEH-UHFFFAOYSA-N
MW497.81 g/mol
LogP9.73
Rot. Bonds25

About 8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid

8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid (PubChem CID 123861162) has the molecular formula C33H55NO2 and a molecular weight of 497.81 g/mol. Its IUPAC name is 8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid
PubChem CID123861162
Molecular FormulaC33H55NO2
Molecular Weight497.81 g/mol
Exact Mass497.42
IUPAC Name8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid
SMILESCCCCCCC=CCC=CCCCCCCCN(CCCCCCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C33H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-29-34(31-32-26-21-20-22-27-32)30-25-19-16-17-23-28-33(35)36/h7-8,10-11,20-22,26-27H,2-6,9,12-19,23-25,28-31H2,1H3,(H,35,36)
InChIKeyHDWLTIWTEZTPEH-UHFFFAOYSA-N
XLogP9.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 59.73
H-Bond Donors ≤ 51
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

(E)-18-(dibenzylamino)octadec-12-enoic acid
CID 18512777
6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol
CID 168891926
octadec-9-enoic acid;phenylmethanol
CID 67916229
N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 173189074
hexacosa-9,12-dienoic acid
CID 169276991
(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoic acid
CID 165313676
octatriaconta-20,23,26,29,32-pentaenoic acid
CID 75955171
(6E,9E)-hexadeca-6,9-dienoic acid
CID 5312424
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid?
The IUPAC name of 8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid (CID 123861162) is 8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid.
What is the SMILES notation for 8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid?
The canonical SMILES for 8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid is CCCCCCC=CCC=CCCCCCCCN(CCCCCCCC(=O)O)Cc1ccccc1.
What is the InChIKey of 8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid?
The InChIKey is HDWLTIWTEZTPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-29-34(31-32-26-21-20-22-27-32)30-25-19-16-17-23-28-33(35)36/h7-8,10-11,20-22,26-27H,2-6,9,12-19,23-25,28-31H2,1H3,(H,35,36).
What are the key properties of 8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid?
8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid has a molecular weight of 497.81 g/mol, XLogP of 9.73, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(octadeca-8,11-dienyl)amino]octanoic acid is sourced from PubChem (CID 123861162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).