(E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide

C27H45NO3 — CID 66552463

IUPAC(E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(C)c1ccc(O)c(OC)c1
InChIInChI=1S/C27H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)28-23(2)24-20-21-25(29)26(22-24)31-3/h11-12,20-23,29H,4-10,13-19H2,1-3H3,(H,28,30)/b12-11+
InChIKeyPDSONJCLOSGFGI-VAWYXSNFSA-N
MW431.66 g/mol
LogP7.62
Rot. Bonds18

About (E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide

(E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide (PubChem CID 66552463) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is (E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide
PubChem CID66552463
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name(E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(C)c1ccc(O)c(OC)c1
InChIInChI=1S/C27H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)28-23(2)24-20-21-25(29)26(22-24)31-3/h11-12,20-23,29H,4-10,13-19H2,1-3H3,(H,28,30)/b12-11+
InChIKeyPDSONJCLOSGFGI-VAWYXSNFSA-N
XLogP7.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide?
The IUPAC name of (E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide (CID 66552463) is (E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide?
The canonical SMILES for (E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NC(C)c1ccc(O)c(OC)c1.
What is the InChIKey of (E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide?
The InChIKey is PDSONJCLOSGFGI-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)28-23(2)24-20-21-25(29)26(22-24)31-3/h11-12,20-23,29H,4-10,13-19H2,1-3H3,(H,28,30)/b12-11+.
What are the key properties of (E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide?
(E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide has a molecular weight of 431.66 g/mol, XLogP of 7.62, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-hydroxy-3-methoxyphenyl)ethyl]octadec-9-enamide is sourced from PubChem (CID 66552463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).