3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol

C13H20O3 — CID 117242401

IUPAC3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol
SMILESCC(C)(C)C(CO)COc1cccc(O)c1
InChIInChI=1S/C13H20O3/c1-13(2,3)10(8-14)9-16-12-6-4-5-11(15)7-12/h4-7,10,14-15H,8-9H2,1-3H3
InChIKeyFEXOYOWMRIKVHJ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.43
Rot. Bonds4

About 3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol

3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol (PubChem CID 117242401) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol
PubChem CID117242401
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol
SMILESCC(C)(C)C(CO)COc1cccc(O)c1
InChIInChI=1S/C13H20O3/c1-13(2,3)10(8-14)9-16-12-6-4-5-11(15)7-12/h4-7,10,14-15H,8-9H2,1-3H3
InChIKeyFEXOYOWMRIKVHJ-UHFFFAOYSA-N
XLogP2.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-hydroxypropoxy)phenol;2-methylpropane
CID 144531306
3-(2-fluoropropoxy)phenol
CID 84653742
2-[1-hydroxy-2-(3-hydroxyphenoxy)ethyl]phenol
CID 117243718
3-[2-hydroxy-2-(5-methylthiophen-2-yl)ethoxy]phenol
CID 117240147
3-(2-cyclohexyl-3-hydroxypropoxy)phenol
CID 117245989
3-(2-cyclopentyl-2-hydroxyethoxy)phenol
CID 117245767
3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol
CID 117239292
3-[2-amino-2-(4-methylphenyl)ethoxy]phenol
CID 117244597
2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol
CID 117242366
3-[2-(furan-2-ylmethyl)-3-hydroxypropoxy]phenol
CID 117246268
3-ethoxyphenol;iodoethane
CID 162028202
3-(3-butan-2-yloxy-2-hydroxypropoxy)phenol
CID 141158658

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol?
The IUPAC name of 3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol (CID 117242401) is 3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol.
What is the SMILES notation for 3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol?
The canonical SMILES for 3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol is CC(C)(C)C(CO)COc1cccc(O)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol?
The InChIKey is FEXOYOWMRIKVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-13(2,3)10(8-14)9-16-12-6-4-5-11(15)7-12/h4-7,10,14-15H,8-9H2,1-3H3.
What are the key properties of 3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol?
3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol has a molecular weight of 224.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol is sourced from PubChem (CID 117242401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).