4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one

C15H22O2 — CID 67129612

IUPAC4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one
SMILESCCC(Cc1ccc(O)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C15H22O2/c1-5-12(14(17)15(2,3)4)10-11-6-8-13(16)9-7-11/h6-9,12,16H,5,10H2,1-4H3
InChIKeyYDMBDFBWUWVKQA-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.58
Rot. Bonds4

About 4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one

4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one (PubChem CID 67129612) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one
PubChem CID67129612
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one
SMILESCCC(Cc1ccc(O)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C15H22O2/c1-5-12(14(17)15(2,3)4)10-11-6-8-13(16)9-7-11/h6-9,12,16H,5,10H2,1-4H3
InChIKeyYDMBDFBWUWVKQA-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(4-hydroxyphenyl)-4,4-dimethylpentan-3-one
CID 70878581
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
4-ethyl-2,2-dimethylhexan-3-one
CID 15584308
(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one
CID 163649343
(2R)-2-(aminomethyl)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 170897457
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386
methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
CID 175479387
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
4-(2-methylpropyl)phenol;propanoic acid
CID 174874916
1-(4-hydroxyphenyl)-2-methylpentan-3-one
CID 66598933
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
2-[tert-butyl-[1-(4-hydroxyphenyl)propan-2-yl]amino]acetic acid
CID 115496222

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one?
The IUPAC name of 4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one (CID 67129612) is 4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one.
What is the SMILES notation for 4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one?
The canonical SMILES for 4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one is CCC(Cc1ccc(O)cc1)C(=O)C(C)(C)C.
What is the InChIKey of 4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one?
The InChIKey is YDMBDFBWUWVKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-12(14(17)15(2,3)4)10-11-6-8-13(16)9-7-11/h6-9,12,16H,5,10H2,1-4H3.
What are the key properties of 4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one?
4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one is sourced from PubChem (CID 67129612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).