2,6-di(tridecyl)benzene-1,4-diol

C32H58O2 — CID 19033571

IUPAC2,6-di(tridecyl)benzene-1,4-diol
SMILESCCCCCCCCCCCCCc1cc(O)cc(CCCCCCCCCCCCC)c1O
InChIInChI=1S/C32H58O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-27-31(33)28-30(32(29)34)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,33-34H,3-26H2,1-2H3
InChIKeyPUPNYXHKPDJVRE-UHFFFAOYSA-N
MW474.81 g/mol
LogP10.80
Rot. Bonds24

About 2,6-di(tridecyl)benzene-1,4-diol

2,6-di(tridecyl)benzene-1,4-diol (PubChem CID 19033571) has the molecular formula C32H58O2 and a molecular weight of 474.81 g/mol. Its IUPAC name is 2,6-di(tridecyl)benzene-1,4-diol.

Molecular Properties

Compound Name2,6-di(tridecyl)benzene-1,4-diol
PubChem CID19033571
Molecular FormulaC32H58O2
Molecular Weight474.81 g/mol
Exact Mass474.44
IUPAC Name2,6-di(tridecyl)benzene-1,4-diol
SMILESCCCCCCCCCCCCCc1cc(O)cc(CCCCCCCCCCCCC)c1O
InChIInChI=1S/C32H58O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-27-31(33)28-30(32(29)34)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,33-34H,3-26H2,1-2H3
InChIKeyPUPNYXHKPDJVRE-UHFFFAOYSA-N
XLogP10.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.81
LogP ≤ 510.80
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'}

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Related Compounds

2,6-di(undecyl)benzene-1,4-diol
CID 139946395
2,4,6-triheptylphenol
CID 139692303
4-butyl-2,6-didodecylphenol
CID 66619638
4-chloro-3,5-diheptylphenol
CID 67689522
5-heptadecyl-4-methylbenzene-1,3-diol
CID 123730698
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 3293989
2-butyl-4-pentyl-6-propylphenol
CID 66878895
2-tridecylbenzene-1,4-diol
CID 19033717
4,5-didecylbenzene-1,2-diol
CID 15667809
CID 70568956
CID 70568956
sodium 2-dodecylbenzene-1,4-diol
CID 23460783

Frequently Asked Questions

What is the IUPAC name of 2,6-di(tridecyl)benzene-1,4-diol?
The IUPAC name of 2,6-di(tridecyl)benzene-1,4-diol (CID 19033571) is 2,6-di(tridecyl)benzene-1,4-diol.
What is the SMILES notation for 2,6-di(tridecyl)benzene-1,4-diol?
The canonical SMILES for 2,6-di(tridecyl)benzene-1,4-diol is CCCCCCCCCCCCCc1cc(O)cc(CCCCCCCCCCCCC)c1O.
What is the InChIKey of 2,6-di(tridecyl)benzene-1,4-diol?
The InChIKey is PUPNYXHKPDJVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-27-31(33)28-30(32(29)34)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,33-34H,3-26H2,1-2H3.
What are the key properties of 2,6-di(tridecyl)benzene-1,4-diol?
2,6-di(tridecyl)benzene-1,4-diol has a molecular weight of 474.81 g/mol, XLogP of 10.80, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(tridecyl)benzene-1,4-diol is sourced from PubChem (CID 19033571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).