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

C21H30O2 — CID 129172512

IUPAC7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol
SMILESCC(c1cc(O)c2ccc(CC(C)(C)C)c(O)c2c1)C(C)(C)C
InChIInChI=1S/C21H30O2/c1-13(21(5,6)7)15-10-17-16(18(22)11-15)9-8-14(19(17)23)12-20(2,3)4/h8-11,13,22-23H,12H2,1-7H3
InChIKeyQEFKEZNDFJPGQG-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.99
Rot. Bonds2

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

7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol (PubChem CID 129172512) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol.

Molecular Properties

Compound Name7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol
PubChem CID129172512
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol
SMILESCC(c1cc(O)c2ccc(CC(C)(C)C)c(O)c2c1)C(C)(C)C
InChIInChI=1S/C21H30O2/c1-13(21(5,6)7)15-10-17-16(18(22)11-15)9-8-14(19(17)23)12-20(2,3)4/h8-11,13,22-23H,12H2,1-7H3
InChIKeyQEFKEZNDFJPGQG-UHFFFAOYSA-N
XLogP5.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-(3,3-dimethylbutyl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol
CID 154937475
1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene
CID 11489581
4-[1-[3,5-bis(2,2-dimethylpropyl)-4-hydroxyphenyl]propyl]-2,6-bis(2,2-dimethylpropyl)phenol
CID 68581607
6-(2,2-dimethylpropyl)-2,3-difluorophenol
CID 58149383
5-[(2R)-3,3-dimethylbutan-2-yl]benzene-1,3-diamine
CID 163881533
2-(2,2-dimethylpropyl)-6-[[3-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]phenol
CID 12617722
2-ethylnaphthalene-1,4-diol
CID 13077288
2-(2,2-dimethylpropyl)-6-methylphenol
CID 22013258
2-ethyl-5-propan-2-ylphenol
CID 45096246
2-ethoxy-6-propan-2-ylnaphthalene-1,4-diol
CID 19886648
3-(2,2-dimethylpropyl)-1-benzofuran-6-ol
CID 22459006
tris(diethylamino)-(1,4-dihydroxynaphthalen-2-yl)phosphanium
CID 3640954

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol?
The IUPAC name of 7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol (CID 129172512) is 7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol.
What is the SMILES notation for 7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol?
The canonical SMILES for 7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol is CC(c1cc(O)c2ccc(CC(C)(C)C)c(O)c2c1)C(C)(C)C.
What is the InChIKey of 7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol?
The InChIKey is QEFKEZNDFJPGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-13(21(5,6)7)15-10-17-16(18(22)11-15)9-8-14(19(17)23)12-20(2,3)4/h8-11,13,22-23H,12H2,1-7H3.
What are the key properties of 7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol?
7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol has a molecular weight of 314.47 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)naphthalene-1,5-diol is sourced from PubChem (CID 129172512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).