3-(3,4-dihydroxyphenoxy)nonadecanoic acid

C25H42O5 — CID 139673022

IUPAC3-(3,4-dihydroxyphenoxy)nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(=O)O)Oc1ccc(O)c(O)c1
InChIInChI=1S/C25H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(20-25(28)29)30-22-17-18-23(26)24(27)19-22/h17-19,21,26-27H,2-16,20H2,1H3,(H,28,29)
InChIKeyIFYQZELYAAFATO-UHFFFAOYSA-N
MW422.61 g/mol
LogP7.19
Rot. Bonds19

About 3-(3,4-dihydroxyphenoxy)nonadecanoic acid

3-(3,4-dihydroxyphenoxy)nonadecanoic acid (PubChem CID 139673022) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenoxy)nonadecanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenoxy)nonadecanoic acid
PubChem CID139673022
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name3-(3,4-dihydroxyphenoxy)nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(=O)O)Oc1ccc(O)c(O)c1
InChIInChI=1S/C25H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(20-25(28)29)30-22-17-18-23(26)24(27)19-22/h17-19,21,26-27H,2-16,20H2,1H3,(H,28,29)
InChIKeyIFYQZELYAAFATO-UHFFFAOYSA-N
XLogP7.19
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 57.19
H-Bond Donors ≤ 53
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

3-(2-fluorophenoxy)nonanoic acid
CID 141243279
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
3-methoxynonanoic acid
CID 139673009
3-decan-4-yloxyphenol
CID 57284040
4-octan-3-yloxyphenol
CID 54268247
4-hexoxybenzene-1,2-diol
CID 23459322
2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid
CID 88705531
(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid
CID 56629457
(3R)-3-acetyloxynonanoic acid
CID 54016264
tetracosan-8-yloxybenzene
CID 154135377
2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol
CID 139993636
1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
CID 24871717

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenoxy)nonadecanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenoxy)nonadecanoic acid (CID 139673022) is 3-(3,4-dihydroxyphenoxy)nonadecanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenoxy)nonadecanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenoxy)nonadecanoic acid is CCCCCCCCCCCCCCCCC(CC(=O)O)Oc1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenoxy)nonadecanoic acid?
The InChIKey is IFYQZELYAAFATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(20-25(28)29)30-22-17-18-23(26)24(27)19-22/h17-19,21,26-27H,2-16,20H2,1H3,(H,28,29).
What are the key properties of 3-(3,4-dihydroxyphenoxy)nonadecanoic acid?
3-(3,4-dihydroxyphenoxy)nonadecanoic acid has a molecular weight of 422.61 g/mol, XLogP of 7.19, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenoxy)nonadecanoic acid is sourced from PubChem (CID 139673022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).