(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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Related Compounds

Capsaicin
CID 1548943
Dobutamine
CID 36811
Zucapsaicin
CID 1548942
Olvanil
CID 5311093
Dihydrocapsaicin
CID 107982
Nonivamide
CID 2998
Dopexamine
CID 55483
Dobutamine Hydrochloride
CID 65324
Epinine
CID 4382
Arvanil
CID 6449767
N-Caffeoyltyramine
CID 9994897
N-Acetyldopamine
CID 100526

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).