17-(3,4,5-trihydroxyphenyl)heptadecanoic acid

C23H38O5 — CID 162392819

IUPAC17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C23H38O5/c24-20-17-19(18-21(25)23(20)28)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(26)27/h17-18,24-25,28H,1-16H2,(H,26,27)
InChIKeyKLZRVBZROAGMCY-UHFFFAOYSA-N
MW394.55 g/mol
LogP6.28
Rot. Bonds17

About 17-(3,4,5-trihydroxyphenyl)heptadecanoic acid

17-(3,4,5-trihydroxyphenyl)heptadecanoic acid (PubChem CID 162392819) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 17-(3,4,5-trihydroxyphenyl)heptadecanoic acid.

Molecular Properties

Compound Name17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
PubChem CID162392819
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C23H38O5/c24-20-17-19(18-21(25)23(20)28)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(26)27/h17-18,24-25,28H,1-16H2,(H,26,27)
InChIKeyKLZRVBZROAGMCY-UHFFFAOYSA-N
XLogP6.28
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

9-(3,4,5-trihydroxyphenyl)nonanoic acid
CID 162392807
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CID 70316080
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
15-phenylpentadecanoic acid
CID 2737151
5-hexylbenzene-1,2,3-triol
CID 54026211
3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
CID 117289030
4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid
CID 117297452
8-(3,5-dimethoxyphenyl)octanoic acid
CID 14427818
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid
CID 158929956
6-(2,5-dihydroxyphenyl)hexanoic acid
CID 54544724
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248

Frequently Asked Questions

What is the IUPAC name of 17-(3,4,5-trihydroxyphenyl)heptadecanoic acid?
The IUPAC name of 17-(3,4,5-trihydroxyphenyl)heptadecanoic acid (CID 162392819) is 17-(3,4,5-trihydroxyphenyl)heptadecanoic acid.
What is the SMILES notation for 17-(3,4,5-trihydroxyphenyl)heptadecanoic acid?
The canonical SMILES for 17-(3,4,5-trihydroxyphenyl)heptadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCc1cc(O)c(O)c(O)c1.
What is the InChIKey of 17-(3,4,5-trihydroxyphenyl)heptadecanoic acid?
The InChIKey is KLZRVBZROAGMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5/c24-20-17-19(18-21(25)23(20)28)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(26)27/h17-18,24-25,28H,1-16H2,(H,26,27).
What are the key properties of 17-(3,4,5-trihydroxyphenyl)heptadecanoic acid?
17-(3,4,5-trihydroxyphenyl)heptadecanoic acid has a molecular weight of 394.55 g/mol, XLogP of 6.28, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3,4,5-trihydroxyphenyl)heptadecanoic acid is sourced from PubChem (CID 162392819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).