5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol

C26H38O2 — CID 66659268

IUPAC5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol
SMILESCCCC(CCC)c1ccc(-c2ccc(C(CCC)CCC)cc2O)c(O)c1
InChIInChI=1S/C26H38O2/c1-5-9-19(10-6-2)21-13-15-23(25(27)17-21)24-16-14-22(18-26(24)28)20(11-7-3)12-8-4/h13-20,27-28H,5-12H2,1-4H3
InChIKeyXUAABGAGEASCBN-UHFFFAOYSA-N
MW382.59 g/mol
LogP8.13
Rot. Bonds11

About 5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol

5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol (PubChem CID 66659268) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol.

Molecular Properties

Compound Name5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol
PubChem CID66659268
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol
SMILESCCCC(CCC)c1ccc(-c2ccc(C(CCC)CCC)cc2O)c(O)c1
InChIInChI=1S/C26H38O2/c1-5-9-19(10-6-2)21-13-15-23(25(27)17-21)24-16-14-22(18-26(24)28)20(11-7-3)12-8-4/h13-20,27-28H,5-12H2,1-4H3
InChIKeyXUAABGAGEASCBN-UHFFFAOYSA-N
XLogP8.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 163777364
5-butan-2-yl-2-(4-butan-2-yl-2-hydroxyphenyl)phenol
CID 66659271
4-[1,1-bis(3-ethyl-4-hydroxyphenyl)hexan-3-yl]-2-ethylphenol
CID 174807108
4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
CID 162227064
3-octan-4-ylphenol
CID 54137408
4-[(1R)-1-aminobutyl]benzene-1,2-diol
CID 130624764
5-(1-hydroxybutyl)-2-methylphenol
CID 88978694
2-methyl-5-pentan-2-ylphenol
CID 130033342
2-bromo-5-pentan-2-ylphenol
CID 21321756
ethane;2-ethyl-4-heptan-4-ylaniline
CID 155722172
2-(2-hexan-3-ylphenyl)phenol
CID 66866315
4-hept-1-yn-4-yl-2-(hydroxymethyl)phenol
CID 83920854

Frequently Asked Questions

What is the IUPAC name of 5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol?
The IUPAC name of 5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol (CID 66659268) is 5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol.
What is the SMILES notation for 5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol?
The canonical SMILES for 5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol is CCCC(CCC)c1ccc(-c2ccc(C(CCC)CCC)cc2O)c(O)c1.
What is the InChIKey of 5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol?
The InChIKey is XUAABGAGEASCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2/c1-5-9-19(10-6-2)21-13-15-23(25(27)17-21)24-16-14-22(18-26(24)28)20(11-7-3)12-8-4/h13-20,27-28H,5-12H2,1-4H3.
What are the key properties of 5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol?
5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol has a molecular weight of 382.59 g/mol, XLogP of 8.13, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptan-4-yl-2-(4-heptan-4-yl-2-hydroxyphenyl)phenol is sourced from PubChem (CID 66659268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).