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

C28H50O2 — CID 139946395

IUPAC2,6-di(undecyl)benzene-1,4-diol
SMILESCCCCCCCCCCCc1cc(O)cc(CCCCCCCCCCC)c1O
InChIInChI=1S/C28H50O2/c1-3-5-7-9-11-13-15-17-19-21-25-23-27(29)24-26(28(25)30)22-20-18-16-14-12-10-8-6-4-2/h23-24,29-30H,3-22H2,1-2H3
InChIKeyJIUHTXHUBXIKCP-UHFFFAOYSA-N
MW418.71 g/mol
LogP9.24
Rot. Bonds20

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

2,6-di(undecyl)benzene-1,4-diol (PubChem CID 139946395) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is 2,6-di(undecyl)benzene-1,4-diol.

Molecular Properties

Compound Name2,6-di(undecyl)benzene-1,4-diol
PubChem CID139946395
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name2,6-di(undecyl)benzene-1,4-diol
SMILESCCCCCCCCCCCc1cc(O)cc(CCCCCCCCCCC)c1O
InChIInChI=1S/C28H50O2/c1-3-5-7-9-11-13-15-17-19-21-25-23-27(29)24-26(28(25)30)22-20-18-16-14-12-10-8-6-4-2/h23-24,29-30H,3-22H2,1-2H3
InChIKeyJIUHTXHUBXIKCP-UHFFFAOYSA-N
XLogP9.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 59.24
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(tridecyl)benzene-1,4-diol
CID 19033571
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(undecyl)benzene-1,4-diol?
The IUPAC name of 2,6-di(undecyl)benzene-1,4-diol (CID 139946395) is 2,6-di(undecyl)benzene-1,4-diol.
What is the SMILES notation for 2,6-di(undecyl)benzene-1,4-diol?
The canonical SMILES for 2,6-di(undecyl)benzene-1,4-diol is CCCCCCCCCCCc1cc(O)cc(CCCCCCCCCCC)c1O.
What is the InChIKey of 2,6-di(undecyl)benzene-1,4-diol?
The InChIKey is JIUHTXHUBXIKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O2/c1-3-5-7-9-11-13-15-17-19-21-25-23-27(29)24-26(28(25)30)22-20-18-16-14-12-10-8-6-4-2/h23-24,29-30H,3-22H2,1-2H3.
What are the key properties of 2,6-di(undecyl)benzene-1,4-diol?
2,6-di(undecyl)benzene-1,4-diol has a molecular weight of 418.71 g/mol, XLogP of 9.24, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(undecyl)benzene-1,4-diol is sourced from PubChem (CID 139946395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).