(8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide

C28H43NO3 — CID 16759349

IUPAC(8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,20-21,24,30-31H,2-5,8,11,14-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-
InChIKeyCYGBGFOMNYTSCV-QNEBEIHSSA-N
MW441.66 g/mol
LogP7.13
Rot. Bonds18

About (8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide

(8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide (PubChem CID 16759349) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is (8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide.

Molecular Properties

Compound Name(8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide
PubChem CID16759349
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Name(8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,20-21,24,30-31H,2-5,8,11,14-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-
InChIKeyCYGBGFOMNYTSCV-QNEBEIHSSA-N
XLogP7.13
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 57.13
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'}

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Frequently Asked Questions

What is the IUPAC name of (8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide?
The IUPAC name of (8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide (CID 16759349) is (8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide.
What is the SMILES notation for (8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide?
The canonical SMILES for (8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide?
The InChIKey is CYGBGFOMNYTSCV-QNEBEIHSSA-N. The full InChI is InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,20-21,24,30-31H,2-5,8,11,14-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-.
What are the key properties of (8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide?
(8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide has a molecular weight of 441.66 g/mol, XLogP of 7.13, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide is sourced from PubChem (CID 16759349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).