3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid

C21H34O5 — CID 87859140

IUPAC3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
SMILESCCCCCCOc1c(CCCC)c(CCCC)c(O)c(O)c1C(=O)O
InChIInChI=1S/C21H34O5/c1-4-7-10-11-14-26-20-16(13-9-6-3)15(12-8-5-2)18(22)19(23)17(20)21(24)25/h22-23H,4-14H2,1-3H3,(H,24,25)
InChIKeyXIBUCPYIVGASEA-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.44
Rot. Bonds13

About 3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid

3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid (PubChem CID 87859140) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
PubChem CID87859140
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
SMILESCCCCCCOc1c(CCCC)c(CCCC)c(O)c(O)c1C(=O)O
InChIInChI=1S/C21H34O5/c1-4-7-10-11-14-26-20-16(13-9-6-3)15(12-8-5-2)18(22)19(23)17(20)21(24)25/h22-23H,4-14H2,1-3H3,(H,24,25)
InChIKeyXIBUCPYIVGASEA-UHFFFAOYSA-N
XLogP5.44
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.44
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

4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
CID 87859114
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol
CID 154435286
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid
CID 87859385
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914
4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
CID 87860434

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid?
The IUPAC name of 3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid (CID 87859140) is 3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid.
What is the SMILES notation for 3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid?
The canonical SMILES for 3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid is CCCCCCOc1c(CCCC)c(CCCC)c(O)c(O)c1C(=O)O.
What is the InChIKey of 3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid?
The InChIKey is XIBUCPYIVGASEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-4-7-10-11-14-26-20-16(13-9-6-3)15(12-8-5-2)18(22)19(23)17(20)21(24)25/h22-23H,4-14H2,1-3H3,(H,24,25).
What are the key properties of 3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid?
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid has a molecular weight of 366.50 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid is sourced from PubChem (CID 87859140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).