7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol

C21H30O2 — CID 154937475

IUPAC7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol
SMILESCC(C)(C)CCc1cc(O)c2ccc(CC(C)(C)C)c(O)c2c1
InChIInChI=1S/C21H30O2/c1-20(2,3)10-9-14-11-17-16(18(22)12-14)8-7-15(19(17)23)13-21(4,5)6/h7-8,11-12,22-23H,9-10,13H2,1-6H3
InChIKeyWIFFCJAUMYUMAG-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.82
Rot. Bonds3

About 7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol

7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol (PubChem CID 154937475) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol.

Molecular Properties

Compound Name7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol
PubChem CID154937475
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol
SMILESCC(C)(C)CCc1cc(O)c2ccc(CC(C)(C)C)c(O)c2c1
InChIInChI=1S/C21H30O2/c1-20(2,3)10-9-14-11-17-16(18(22)12-14)8-7-15(19(17)23)13-21(4,5)6/h7-8,11-12,22-23H,9-10,13H2,1-6H3
InChIKeyWIFFCJAUMYUMAG-UHFFFAOYSA-N
XLogP5.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol?
The IUPAC name of 7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol (CID 154937475) is 7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol.
What is the SMILES notation for 7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol?
The canonical SMILES for 7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol is CC(C)(C)CCc1cc(O)c2ccc(CC(C)(C)C)c(O)c2c1.
What is the InChIKey of 7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol?
The InChIKey is WIFFCJAUMYUMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-20(2,3)10-9-14-11-17-16(18(22)12-14)8-7-15(19(17)23)13-21(4,5)6/h7-8,11-12,22-23H,9-10,13H2,1-6H3.
What are the key properties of 7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol?
7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol has a molecular weight of 314.47 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol is sourced from PubChem (CID 154937475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).