(Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide

C28H47NO4 — CID 11754065

IUPAC(Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C28H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(30)29-23-25-26(32-3)21-24(31-2)22-27(25)33-4/h12-13,21-22H,5-11,14-20,23H2,1-4H3,(H,29,30)/b13-12-
InChIKeyZDMGZWRGYQYBRC-SEYXRHQNSA-N
MW461.69 g/mol
LogP7.37
Rot. Bonds20

About (Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide

(Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide (PubChem CID 11754065) has the molecular formula C28H47NO4 and a molecular weight of 461.69 g/mol. Its IUPAC name is (Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide
PubChem CID11754065
Molecular FormulaC28H47NO4
Molecular Weight461.69 g/mol
Exact Mass461.35
IUPAC Name(Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C28H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(30)29-23-25-26(32-3)21-24(31-2)22-27(25)33-4/h12-13,21-22H,5-11,14-20,23H2,1-4H3,(H,29,30)/b13-12-
InChIKeyZDMGZWRGYQYBRC-SEYXRHQNSA-N
XLogP7.37
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide (CID 11754065) is (Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCc1c(OC)cc(OC)cc1OC.
What is the InChIKey of (Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide?
The InChIKey is ZDMGZWRGYQYBRC-SEYXRHQNSA-N. The full InChI is InChI=1S/C28H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(30)29-23-25-26(32-3)21-24(31-2)22-27(25)33-4/h12-13,21-22H,5-11,14-20,23H2,1-4H3,(H,29,30)/b13-12-.
What are the key properties of (Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide?
(Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide has a molecular weight of 461.69 g/mol, XLogP of 7.37, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2,4,6-trimethoxyphenyl)methyl]octadec-9-enamide is sourced from PubChem (CID 11754065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).