2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid

C35H62O6 — CID 87860667

IUPAC2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
SMILESCCCCCCCCCOc1c(O)c(C(=O)O)c(OCCCCC)c(OCCCCC)c1CCCCCCCCC
InChIInChI=1S/C35H62O6/c1-5-9-13-15-17-19-21-25-29-32(39-28-24-20-18-16-14-10-6-2)31(36)30(35(37)38)34(41-27-23-12-8-4)33(29)40-26-22-11-7-3/h36H,5-28H2,1-4H3,(H,37,38)
InChIKeyFGZXXEOVADUEMI-UHFFFAOYSA-N
MW578.88 g/mol
LogP10.65
Rot. Bonds28

About 2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid

2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid (PubChem CID 87860667) has the molecular formula C35H62O6 and a molecular weight of 578.88 g/mol. Its IUPAC name is 2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
PubChem CID87860667
Molecular FormulaC35H62O6
Molecular Weight578.88 g/mol
Exact Mass578.45
IUPAC Name2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
SMILESCCCCCCCCCOc1c(O)c(C(=O)O)c(OCCCCC)c(OCCCCC)c1CCCCCCCCC
InChIInChI=1S/C35H62O6/c1-5-9-13-15-17-19-21-25-29-32(39-28-24-20-18-16-14-10-6-2)31(36)30(35(37)38)34(41-27-23-12-8-4)33(29)40-26-22-11-7-3/h36H,5-28H2,1-4H3,(H,37,38)
InChIKeyFGZXXEOVADUEMI-UHFFFAOYSA-N
XLogP10.65
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic 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

2,3,4-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-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914
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
5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87859707
3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid
CID 87860068
2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid
CID 87859385

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid?
The IUPAC name of 2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid (CID 87860667) is 2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid.
What is the SMILES notation for 2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid?
The canonical SMILES for 2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid is CCCCCCCCCOc1c(O)c(C(=O)O)c(OCCCCC)c(OCCCCC)c1CCCCCCCCC.
What is the InChIKey of 2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid?
The InChIKey is FGZXXEOVADUEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O6/c1-5-9-13-15-17-19-21-25-29-32(39-28-24-20-18-16-14-10-6-2)31(36)30(35(37)38)34(41-27-23-12-8-4)33(29)40-26-22-11-7-3/h36H,5-28H2,1-4H3,(H,37,38).
What are the key properties of 2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid?
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid has a molecular weight of 578.88 g/mol, XLogP of 10.65, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid is sourced from PubChem (CID 87860667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).