4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid

C26H36O6 — CID 67864980

IUPAC4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid
SMILESCCCCC(CCCCCOc1ccc(C(=O)O)c(O)c1CCC)c1cccc(O)c1O
InChIInChI=1S/C26H36O6/c1-3-5-11-18(19-13-9-14-22(27)25(19)29)12-7-6-8-17-32-23-16-15-21(26(30)31)24(28)20(23)10-4-2/h9,13-16,18,27-29H,3-8,10-12,17H2,1-2H3,(H,30,31)
InChIKeySNOXJZLEDYSPEA-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.37
Rot. Bonds14

About 4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid

4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid (PubChem CID 67864980) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is 4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid.

Molecular Properties

Compound Name4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid
PubChem CID67864980
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid
SMILESCCCCC(CCCCCOc1ccc(C(=O)O)c(O)c1CCC)c1cccc(O)c1O
InChIInChI=1S/C26H36O6/c1-3-5-11-18(19-13-9-14-22(27)25(19)29)12-7-6-8-17-32-23-16-15-21(26(30)31)24(28)20(23)10-4-2/h9,13-16,18,27-29H,3-8,10-12,17H2,1-2H3,(H,30,31)
InChIKeySNOXJZLEDYSPEA-UHFFFAOYSA-N
XLogP6.37
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.37
H-Bond Donors ≤ 54
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

4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid
CID 67864173
4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid
CID 14986432
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid
CID 19004486
2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
CID 11167836
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
3-docosan-11-ylphthalic acid
CID 67127150
1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 19777422
2,3-dihydroxy-6-octoxybenzoic acid
CID 69498845

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid?
The IUPAC name of 4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid (CID 67864980) is 4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid.
What is the SMILES notation for 4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid?
The canonical SMILES for 4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid is CCCCC(CCCCCOc1ccc(C(=O)O)c(O)c1CCC)c1cccc(O)c1O.
What is the InChIKey of 4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid?
The InChIKey is SNOXJZLEDYSPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O6/c1-3-5-11-18(19-13-9-14-22(27)25(19)29)12-7-6-8-17-32-23-16-15-21(26(30)31)24(28)20(23)10-4-2/h9,13-16,18,27-29H,3-8,10-12,17H2,1-2H3,(H,30,31).
What are the key properties of 4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid?
4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid has a molecular weight of 444.57 g/mol, XLogP of 6.37, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid is sourced from PubChem (CID 67864980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).