9-(3,4,5-trihydroxyphenyl)nonanoic acid

C15H22O5 — CID 162392807

IUPAC9-(3,4,5-trihydroxyphenyl)nonanoic acid
SMILESO=C(O)CCCCCCCCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H22O5/c16-12-9-11(10-13(17)15(12)20)7-5-3-1-2-4-6-8-14(18)19/h9-10,16-17,20H,1-8H2,(H,18,19)
InChIKeySQYHOEBIPPDELJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.16
Rot. Bonds9

About 9-(3,4,5-trihydroxyphenyl)nonanoic acid

9-(3,4,5-trihydroxyphenyl)nonanoic acid (PubChem CID 162392807) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 9-(3,4,5-trihydroxyphenyl)nonanoic acid.

Molecular Properties

Compound Name9-(3,4,5-trihydroxyphenyl)nonanoic acid
PubChem CID162392807
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name9-(3,4,5-trihydroxyphenyl)nonanoic acid
SMILESO=C(O)CCCCCCCCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H22O5/c16-12-9-11(10-13(17)15(12)20)7-5-3-1-2-4-6-8-14(18)19/h9-10,16-17,20H,1-8H2,(H,18,19)
InChIKeySQYHOEBIPPDELJ-UHFFFAOYSA-N
XLogP3.16
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.16
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

17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
CID 162392819
8-(3,5-difluoro-4-hydroxyphenyl)octanoic acid
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
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
6-(2,5-dihydroxyphenyl)hexanoic acid
CID 54544724

Frequently Asked Questions

What is the IUPAC name of 9-(3,4,5-trihydroxyphenyl)nonanoic acid?
The IUPAC name of 9-(3,4,5-trihydroxyphenyl)nonanoic acid (CID 162392807) is 9-(3,4,5-trihydroxyphenyl)nonanoic acid.
What is the SMILES notation for 9-(3,4,5-trihydroxyphenyl)nonanoic acid?
The canonical SMILES for 9-(3,4,5-trihydroxyphenyl)nonanoic acid is O=C(O)CCCCCCCCc1cc(O)c(O)c(O)c1.
What is the InChIKey of 9-(3,4,5-trihydroxyphenyl)nonanoic acid?
The InChIKey is SQYHOEBIPPDELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c16-12-9-11(10-13(17)15(12)20)7-5-3-1-2-4-6-8-14(18)19/h9-10,16-17,20H,1-8H2,(H,18,19).
What are the key properties of 9-(3,4,5-trihydroxyphenyl)nonanoic acid?
9-(3,4,5-trihydroxyphenyl)nonanoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4,5-trihydroxyphenyl)nonanoic acid is sourced from PubChem (CID 162392807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).