[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate

C28H45NO5 — CID 135373212

IUPAC[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C28H45NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(32)34-23-27(31)29-22-24-19-20-25(30)26(21-24)33-2/h10-11,19-21,30H,3-9,12-18,22-23H2,1-2H3,(H,29,31)/b11-10-
InChIKeyXKNNFEDKPOGUQX-KHPPLWFESA-N
MW475.67 g/mol
LogP6.60
Rot. Bonds20

About [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate

[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate (PubChem CID 135373212) has the molecular formula C28H45NO5 and a molecular weight of 475.67 g/mol. Its IUPAC name is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate
PubChem CID135373212
Molecular FormulaC28H45NO5
Molecular Weight475.67 g/mol
Exact Mass475.33
IUPAC Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C28H45NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(32)34-23-27(31)29-22-24-19-20-25(30)26(21-24)33-2/h10-11,19-21,30H,3-9,12-18,22-23H2,1-2H3,(H,29,31)/b11-10-
InChIKeyXKNNFEDKPOGUQX-KHPPLWFESA-N
XLogP6.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate (CID 135373212) is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1.
What is the InChIKey of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate?
The InChIKey is XKNNFEDKPOGUQX-KHPPLWFESA-N. The full InChI is InChI=1S/C28H45NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(32)34-23-27(31)29-22-24-19-20-25(30)26(21-24)33-2/h10-11,19-21,30H,3-9,12-18,22-23H2,1-2H3,(H,29,31)/b11-10-.
What are the key properties of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate?
[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate has a molecular weight of 475.67 g/mol, XLogP of 6.60, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 135373212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).