1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol

C28H42O3 — CID 57000366

IUPAC1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol
SMILESCCCCC(C)(C)C(O)c1cccc(Oc2cccc(C(O)C(C)(C)CCCC)c2)c1
InChIInChI=1S/C28H42O3/c1-7-9-17-27(3,4)25(29)21-13-11-15-23(19-21)31-24-16-12-14-22(20-24)26(30)28(5,6)18-10-8-2/h11-16,19-20,25-26,29-30H,7-10,17-18H2,1-6H3
InChIKeyQHLYEOXTKIVBPS-UHFFFAOYSA-N
MW426.64 g/mol
LogP7.98
Rot. Bonds12

About 1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol

1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol (PubChem CID 57000366) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is 1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol.

Molecular Properties

Compound Name1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol
PubChem CID57000366
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol
SMILESCCCCC(C)(C)C(O)c1cccc(Oc2cccc(C(O)C(C)(C)CCCC)c2)c1
InChIInChI=1S/C28H42O3/c1-7-9-17-27(3,4)25(29)21-13-11-15-23(19-21)31-24-16-12-14-22(20-24)26(30)28(5,6)18-10-8-2/h11-16,19-20,25-26,29-30H,7-10,17-18H2,1-6H3
InChIKeyQHLYEOXTKIVBPS-UHFFFAOYSA-N
XLogP7.98
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol with MolForge

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Related Compounds

2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
CID 79124896
1-(3-ethoxyphenyl)-2,2-dimethylbutan-1-ol
CID 115827634
2-amino-2-methyl-1-(3-propoxyphenyl)propan-1-ol
CID 66039535
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
6,6,6-trifluoro-2,2-dimethyl-1-[3-(quinolin-4-ylmethoxy)phenyl]hexan-1-ol
CID 21280554
4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol
CID 69097318
2-(3-butoxyphenyl)-2-hydroxyacetonitrile
CID 162514765
1-(3-phenoxyphenyl)ethanol
CID 12882419
2-(dimethylamino)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 79063723

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol?
The IUPAC name of 1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol (CID 57000366) is 1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol.
What is the SMILES notation for 1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol?
The canonical SMILES for 1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol is CCCCC(C)(C)C(O)c1cccc(Oc2cccc(C(O)C(C)(C)CCCC)c2)c1.
What is the InChIKey of 1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol?
The InChIKey is QHLYEOXTKIVBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O3/c1-7-9-17-27(3,4)25(29)21-13-11-15-23(19-21)31-24-16-12-14-22(20-24)26(30)28(5,6)18-10-8-2/h11-16,19-20,25-26,29-30H,7-10,17-18H2,1-6H3.
What are the key properties of 1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol?
1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol has a molecular weight of 426.64 g/mol, XLogP of 7.98, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol is sourced from PubChem (CID 57000366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).