octadecyl 2-(3,4,5-trihydroxyphenyl)acetate

C26H44O5 — CID 155147439

IUPACoctadecyl 2-(3,4,5-trihydroxyphenyl)acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-25(29)21-22-19-23(27)26(30)24(28)20-22/h19-20,27-28,30H,2-18,21H2,1H3
InChIKeyOXXLWWSHDNLCIO-UHFFFAOYSA-N
MW436.63 g/mol
LogP7.15
Rot. Bonds19

About octadecyl 2-(3,4,5-trihydroxyphenyl)acetate

octadecyl 2-(3,4,5-trihydroxyphenyl)acetate (PubChem CID 155147439) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is octadecyl 2-(3,4,5-trihydroxyphenyl)acetate.

Molecular Properties

Compound Nameoctadecyl 2-(3,4,5-trihydroxyphenyl)acetate
PubChem CID155147439
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Nameoctadecyl 2-(3,4,5-trihydroxyphenyl)acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-25(29)21-22-19-23(27)26(30)24(28)20-22/h19-20,27-28,30H,2-18,21H2,1H3
InChIKeyOXXLWWSHDNLCIO-UHFFFAOYSA-N
XLogP7.15
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

hexadecyl 2-(3,5-dihydroxyphenyl)acetate
CID 155147414
butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate
CID 135071124
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
octyl 2-phenylacetate;oxophosphanium
CID 160645862
hexyl 2-[4-hydroxy-3-(2-methylbutan-2-yl)phenyl]acetate
CID 174435371
octyl N-(3,4,5-trihydroxyphenyl)carbamate
CID 11044693
hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate
CID 10898067
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(3,4,5-trihydroxyphenyl)acetate?
The IUPAC name of octadecyl 2-(3,4,5-trihydroxyphenyl)acetate (CID 155147439) is octadecyl 2-(3,4,5-trihydroxyphenyl)acetate.
What is the SMILES notation for octadecyl 2-(3,4,5-trihydroxyphenyl)acetate?
The canonical SMILES for octadecyl 2-(3,4,5-trihydroxyphenyl)acetate is CCCCCCCCCCCCCCCCCCOC(=O)Cc1cc(O)c(O)c(O)c1.
What is the InChIKey of octadecyl 2-(3,4,5-trihydroxyphenyl)acetate?
The InChIKey is OXXLWWSHDNLCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-25(29)21-22-19-23(27)26(30)24(28)20-22/h19-20,27-28,30H,2-18,21H2,1H3.
What are the key properties of octadecyl 2-(3,4,5-trihydroxyphenyl)acetate?
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate has a molecular weight of 436.63 g/mol, XLogP of 7.15, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(3,4,5-trihydroxyphenyl)acetate is sourced from PubChem (CID 155147439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).