4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid

C28H48O6 — CID 87859542

IUPAC4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
SMILESCCCCCCCCCc1c(OCCCCCC)c(OCCCCCC)c(O)c(O)c1C(=O)O
InChIInChI=1S/C28H48O6/c1-4-7-10-13-14-15-16-19-22-23(28(31)32)24(29)25(30)27(34-21-18-12-9-6-3)26(22)33-20-17-11-8-5-2/h29-30H,4-21H2,1-3H3,(H,31,32)
InChIKeyJPAIGCBESVRTTH-UHFFFAOYSA-N
MW480.69 g/mol
LogP8.01
Rot. Bonds21

About 4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid

4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid (PubChem CID 87859542) has the molecular formula C28H48O6 and a molecular weight of 480.69 g/mol. Its IUPAC name is 4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid.

Molecular Properties

Compound Name4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
PubChem CID87859542
Molecular FormulaC28H48O6
Molecular Weight480.69 g/mol
Exact Mass480.35
IUPAC Name4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
SMILESCCCCCCCCCc1c(OCCCCCC)c(OCCCCCC)c(O)c(O)c1C(=O)O
InChIInChI=1S/C28H48O6/c1-4-7-10-13-14-15-16-19-22-23(28(31)32)24(29)25(30)27(34-21-18-12-9-6-3)26(22)33-20-17-11-8-5-2/h29-30H,4-21H2,1-3H3,(H,31,32)
InChIKeyJPAIGCBESVRTTH-UHFFFAOYSA-N
XLogP8.01
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 58.01
H-Bond Donors ≤ 53
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'}

Analyze 4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
CID 87860434
3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol
CID 154435391
3,4,5-triheptoxy-6-hexylbenzene-1,2-diol
CID 154435459
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-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
CID 87859438

Frequently Asked Questions

What is the IUPAC name of 4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid?
The IUPAC name of 4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid (CID 87859542) is 4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid.
What is the SMILES notation for 4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid?
The canonical SMILES for 4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid is CCCCCCCCCc1c(OCCCCCC)c(OCCCCCC)c(O)c(O)c1C(=O)O.
What is the InChIKey of 4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid?
The InChIKey is JPAIGCBESVRTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O6/c1-4-7-10-13-14-15-16-19-22-23(28(31)32)24(29)25(30)27(34-21-18-12-9-6-3)26(22)33-20-17-11-8-5-2/h29-30H,4-21H2,1-3H3,(H,31,32).
What are the key properties of 4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid?
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid has a molecular weight of 480.69 g/mol, XLogP of 8.01, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid is sourced from PubChem (CID 87859542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).