2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate

C23H30O3 — CID 20813241

IUPAC2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
SMILESCCC(CC(C)(C)C(=O)OC(C)(C)c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C23H30O3/c1-6-17(18-12-14-20(24)15-13-18)16-22(2,3)21(25)26-23(4,5)19-10-8-7-9-11-19/h7-15,17,24H,6,16H2,1-5H3
InChIKeyBYEDMGWYNYOQTN-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.78
Rot. Bonds7

About 2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate

2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate (PubChem CID 20813241) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
PubChem CID20813241
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
SMILESCCC(CC(C)(C)C(=O)OC(C)(C)c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C23H30O3/c1-6-17(18-12-14-20(24)15-13-18)16-22(2,3)21(25)26-23(4,5)19-10-8-7-9-11-19/h7-15,17,24H,6,16H2,1-5H3
InChIKeyBYEDMGWYNYOQTN-UHFFFAOYSA-N
XLogP5.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate
CID 54130789
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
2-phenylpropan-2-yl carbamate;propane
CID 175117543
methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate
CID 59360179
4-(1-ethoxybutan-2-yl)phenol
CID 89112859
sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate
CID 58782979
2-(4-hydroxyphenyl)-1-phenylbutane-1,1-diol
CID 150256890

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate?
The IUPAC name of 2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate (CID 20813241) is 2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate.
What is the SMILES notation for 2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate?
The canonical SMILES for 2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate is CCC(CC(C)(C)C(=O)OC(C)(C)c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate?
The InChIKey is BYEDMGWYNYOQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-6-17(18-12-14-20(24)15-13-18)16-22(2,3)21(25)26-23(4,5)19-10-8-7-9-11-19/h7-15,17,24H,6,16H2,1-5H3.
What are the key properties of 2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate?
2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate has a molecular weight of 354.49 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate is sourced from PubChem (CID 20813241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).