(9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide

C26H41NO3 — CID 6439058

IUPAC(9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C26H41NO3/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/h6-7,9-10,18-19,22,28-29H,2-5,8,11-17,20-21H2,1H3,(H,27,30)/b7-6-,10-9-
InChIKeySZYHQIGUKQSEJD-HZJYTTRNSA-N
MW415.62 g/mol
LogP6.57
Rot. Bonds17

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

(9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide (PubChem CID 6439058) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is (9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide
PubChem CID6439058
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name(9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C26H41NO3/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/h6-7,9-10,18-19,22,28-29H,2-5,8,11-17,20-21H2,1H3,(H,27,30)/b7-6-,10-9-
InChIKeySZYHQIGUKQSEJD-HZJYTTRNSA-N
XLogP6.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 56.57
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 (9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide (CID 6439058) is (9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide?
The InChIKey is SZYHQIGUKQSEJD-HZJYTTRNSA-N. The full InChI is InChI=1S/C26H41NO3/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/h6-7,9-10,18-19,22,28-29H,2-5,8,11-17,20-21H2,1H3,(H,27,30)/b7-6-,10-9-.
What are the key properties of (9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide has a molecular weight of 415.62 g/mol, XLogP of 6.57, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-9,12-dienamide is sourced from PubChem (CID 6439058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).