(E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide

C21H33NO3 — CID 15086374

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide
SMILESCCCCCCCCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16-22-21(25)15-13-18-12-14-19(23)20(24)17-18/h12-15,17,23-24H,2-11,16H2,1H3,(H,22,25)/b15-13+
InChIKeyFLTBKOXKCMUTMG-FYWRMAATSA-N
MW347.50 g/mol
LogP5.15
Rot. Bonds13

About (E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide (PubChem CID 15086374) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide
PubChem CID15086374
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide
SMILESCCCCCCCCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16-22-21(25)15-13-18-12-14-19(23)20(24)17-18/h12-15,17,23-24H,2-11,16H2,1H3,(H,22,25)/b15-13+
InChIKeyFLTBKOXKCMUTMG-FYWRMAATSA-N
XLogP5.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.15
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide (CID 15086374) is (E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide is CCCCCCCCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide?
The InChIKey is FLTBKOXKCMUTMG-FYWRMAATSA-N. The full InChI is InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16-22-21(25)15-13-18-12-14-19(23)20(24)17-18/h12-15,17,23-24H,2-11,16H2,1H3,(H,22,25)/b15-13+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide has a molecular weight of 347.50 g/mol, XLogP of 5.15, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-dodecylprop-2-enamide is sourced from PubChem (CID 15086374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).