2,3,5-tri(nonyl)benzene-1,4-diol

C33H60O2 — CID 139946381

IUPAC2,3,5-tri(nonyl)benzene-1,4-diol
SMILESCCCCCCCCCc1cc(O)c(CCCCCCCCC)c(CCCCCCCCC)c1O
InChIInChI=1S/C33H60O2/c1-4-7-10-13-16-19-22-25-29-28-32(34)30(26-23-20-17-14-11-8-5-2)31(33(29)35)27-24-21-18-15-12-9-6-3/h28,34-35H,4-27H2,1-3H3
InChIKeyXDEOKICSVHTGMO-UHFFFAOYSA-N
MW488.84 g/mol
LogP10.98
Rot. Bonds24

About 2,3,5-tri(nonyl)benzene-1,4-diol

2,3,5-tri(nonyl)benzene-1,4-diol (PubChem CID 139946381) has the molecular formula C33H60O2 and a molecular weight of 488.84 g/mol. Its IUPAC name is 2,3,5-tri(nonyl)benzene-1,4-diol.

Molecular Properties

Compound Name2,3,5-tri(nonyl)benzene-1,4-diol
PubChem CID139946381
Molecular FormulaC33H60O2
Molecular Weight488.84 g/mol
Exact Mass488.46
IUPAC Name2,3,5-tri(nonyl)benzene-1,4-diol
SMILESCCCCCCCCCc1cc(O)c(CCCCCCCCC)c(CCCCCCCCC)c1O
InChIInChI=1S/C33H60O2/c1-4-7-10-13-16-19-22-25-29-28-32(34)30(26-23-20-17-14-11-8-5-2)31(33(29)35)27-24-21-18-15-12-9-6-3/h28,34-35H,4-27H2,1-3H3
InChIKeyXDEOKICSVHTGMO-UHFFFAOYSA-N
XLogP10.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.84
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3,5-tri(nonyl)benzene-1,4-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tri(nonyl)benzene-1,4-diol?
The IUPAC name of 2,3,5-tri(nonyl)benzene-1,4-diol (CID 139946381) is 2,3,5-tri(nonyl)benzene-1,4-diol.
What is the SMILES notation for 2,3,5-tri(nonyl)benzene-1,4-diol?
The canonical SMILES for 2,3,5-tri(nonyl)benzene-1,4-diol is CCCCCCCCCc1cc(O)c(CCCCCCCCC)c(CCCCCCCCC)c1O.
What is the InChIKey of 2,3,5-tri(nonyl)benzene-1,4-diol?
The InChIKey is XDEOKICSVHTGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O2/c1-4-7-10-13-16-19-22-25-29-28-32(34)30(26-23-20-17-14-11-8-5-2)31(33(29)35)27-24-21-18-15-12-9-6-3/h28,34-35H,4-27H2,1-3H3.
What are the key properties of 2,3,5-tri(nonyl)benzene-1,4-diol?
2,3,5-tri(nonyl)benzene-1,4-diol has a molecular weight of 488.84 g/mol, XLogP of 10.98, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tri(nonyl)benzene-1,4-diol is sourced from PubChem (CID 139946381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).