4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol

C28H47NO2 — CID 137028732

IUPAC4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol
SMILESCCCCCCCCCCCCCCCCCC/N=C(C)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C28H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-25(2)19-20-26-21-22-27(30)28(31)24-26/h19-22,24,30-31H,3-18,23H2,1-2H3/b20-19+,29-25+
InChIKeyXTFNVYXJBFTIER-YTKKCXNASA-N
MW429.69 g/mol
LogP8.83
Rot. Bonds19

About 4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol

4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol (PubChem CID 137028732) has the molecular formula C28H47NO2 and a molecular weight of 429.69 g/mol. Its IUPAC name is 4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol
PubChem CID137028732
Molecular FormulaC28H47NO2
Molecular Weight429.69 g/mol
Exact Mass429.36
IUPAC Name4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol
SMILESCCCCCCCCCCCCCCCCCC/N=C(C)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C28H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-25(2)19-20-26-21-22-27(30)28(31)24-26/h19-22,24,30-31H,3-18,23H2,1-2H3/b20-19+,29-25+
InChIKeyXTFNVYXJBFTIER-YTKKCXNASA-N
XLogP8.83
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 58.83
H-Bond Donors ≤ 52
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,7-bis(3,4-dihydroxyphenyl)-4-heptylhepta-1,6-diene-3,5-dione
CID 175469771
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
4-[(E)-hept-1-enyl]benzene-1,2-diol
CID 19968505
1-(3,4-dihydroxyphenyl)-5-hydroxytetradec-1-en-3-one
CID 54237257
pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371433
nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75576335
(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 15086373
2-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol (CID 137028732) is 4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol is CCCCCCCCCCCCCCCCCC/N=C(C)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol?
The InChIKey is XTFNVYXJBFTIER-YTKKCXNASA-N. The full InChI is InChI=1S/C28H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-25(2)19-20-26-21-22-27(30)28(31)24-26/h19-22,24,30-31H,3-18,23H2,1-2H3/b20-19+,29-25+.
What are the key properties of 4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol?
4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol has a molecular weight of 429.69 g/mol, XLogP of 8.83, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-octadecyliminobut-1-enyl]benzene-1,2-diol is sourced from PubChem (CID 137028732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).