(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide

C26H43NO3 — CID 5282106

IUPAC(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C26H43NO3/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/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-
InChIKeyQQBPLXNESPTPNU-KTKRTIGZSA-N
MW417.63 g/mol
LogP6.79
Rot. Bonds18

About (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide

(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide (PubChem CID 5282106) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide
PubChem CID5282106
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C26H43NO3/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/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-
InChIKeyQQBPLXNESPTPNU-KTKRTIGZSA-N
XLogP6.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 56.79
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 (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide (CID 5282106) is (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide?
The InChIKey is QQBPLXNESPTPNU-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H43NO3/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/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-.
What are the key properties of (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide?
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide has a molecular weight of 417.63 g/mol, XLogP of 6.79, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide is sourced from PubChem (CID 5282106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).