N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide

C26H39NO3 — CID 91123164

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide
SMILESCCCCCC=CCC=CCCC=CCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h6-7,9-10,13-14,18-19,22,28-29H,2-5,8,11-12,15-17,20-21H2,1H3,(H,27,30)
InChIKeyODNJTVUXNSNHFF-UHFFFAOYSA-N
MW413.60 g/mol
LogP6.35
Rot. Bonds16

About N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide

N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide (PubChem CID 91123164) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide
PubChem CID91123164
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide
SMILESCCCCCC=CCC=CCCC=CCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h6-7,9-10,13-14,18-19,22,28-29H,2-5,8,11-12,15-17,20-21H2,1H3,(H,27,30)
InChIKeyODNJTVUXNSNHFF-UHFFFAOYSA-N
XLogP6.35
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide (CID 91123164) is N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide is CCCCCC=CCC=CCCC=CCCCC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide?
The InChIKey is ODNJTVUXNSNHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h6-7,9-10,13-14,18-19,22,28-29H,2-5,8,11-12,15-17,20-21H2,1H3,(H,27,30).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide has a molecular weight of 413.60 g/mol, XLogP of 6.35, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide is sourced from PubChem (CID 91123164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).