1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol

C17H28O2 — CID 63467018

IUPAC1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)C(C)(C)C
InChIInChI=1S/C17H28O2/c1-12-10-13(16(2,3)4)8-9-14(12)19-11-15(18)17(5,6)7/h8-10,15,18H,11H2,1-7H3
InChIKeyKMZZXUXKHUCOQW-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.08
Rot. Bonds3

About 1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol

1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol (PubChem CID 63467018) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
PubChem CID63467018
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)C(C)(C)C
InChIInChI=1S/C17H28O2/c1-12-10-13(16(2,3)4)8-9-14(12)19-11-15(18)17(5,6)7/h8-10,15,18H,11H2,1-7H3
InChIKeyKMZZXUXKHUCOQW-UHFFFAOYSA-N
XLogP4.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858
N-hydroxy-4-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butanamide
CID 71616709
3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
CID 43367500
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide
CID 10321987
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide
CID 10005775
1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
CID 110877511
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide
CID 11315993
N-hydroxy-7-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]heptanamide
CID 71616935
1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol
CID 89171638
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-oxothiophene-2-carboxamide
CID 89171629
CID 58184124
CID 58184124

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol (CID 63467018) is 1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol is Cc1cc(C(C)(C)C)ccc1OCC(O)C(C)(C)C.
What is the InChIKey of 1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol?
The InChIKey is KMZZXUXKHUCOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-12-10-13(16(2,3)4)8-9-14(12)19-11-15(18)17(5,6)7/h8-10,15,18H,11H2,1-7H3.
What are the key properties of 1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol?
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol has a molecular weight of 264.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 63467018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).