6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol

C20H26O3 — CID 83937319

IUPAC6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
SMILESCCC(O)C(O)CC(C)c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C20H26O3/c1-4-19(21)20(22)13-15(3)18-11-10-17(12-14(18)2)23-16-8-6-5-7-9-16/h5-12,15,19-22H,4,13H2,1-3H3
InChIKeyPIDANNOVKLBTFC-UHFFFAOYSA-N
MW314.42 g/mol
LogP4.41
Rot. Bonds7

About 6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol

6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol (PubChem CID 83937319) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is 6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
PubChem CID83937319
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
SMILESCCC(O)C(O)CC(C)c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C20H26O3/c1-4-19(21)20(22)13-15(3)18-11-10-17(12-14(18)2)23-16-8-6-5-7-9-16/h5-12,15,19-22H,4,13H2,1-3H3
InChIKeyPIDANNOVKLBTFC-UHFFFAOYSA-N
XLogP4.41
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methyl-4-phenoxyphenyl)ethanol
CID 82264634
1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene
CID 83937210
2-amino-5-(4-ethoxy-2-methylphenyl)hexan-3-ol
CID 83936683
2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol
CID 83937075
3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate
CID 112719113
6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol
CID 83921965
1-ethyl-4-[2-(2-methyl-4-phenoxyphenyl)propyl]triazole
CID 112719120
1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
CID 83937321
3-(methylamino)-3-(2-methyl-4-phenoxyphenyl)propan-1-ol
CID 83937241
2-amino-5-(4-phenoxyphenyl)hexan-3-ol
CID 83939023
4-(2-methyl-4-phenoxyphenyl)heptan-1-amine
CID 83937212
2-methyl-4-phenoxyphenol
CID 23089676

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol?
The IUPAC name of 6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol (CID 83937319) is 6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol.
What is the SMILES notation for 6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol?
The canonical SMILES for 6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol is CCC(O)C(O)CC(C)c1ccc(Oc2ccccc2)cc1C.
What is the InChIKey of 6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol?
The InChIKey is PIDANNOVKLBTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-4-19(21)20(22)13-15(3)18-11-10-17(12-14(18)2)23-16-8-6-5-7-9-16/h5-12,15,19-22H,4,13H2,1-3H3.
What are the key properties of 6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol?
6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol has a molecular weight of 314.42 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol is sourced from PubChem (CID 83937319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).