[4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate

C25H42O3 — CID 146549366

IUPAC[4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)CC(C)(O)c1ccc(COC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C25H42O3/c1-18(2)15-25(10,27)20-13-11-19(12-14-20)16-28-21(26)24(9,23(6,7)8)17-22(3,4)5/h11-14,18,27H,15-17H2,1-10H3
InChIKeyJKXIQXGCEYWPFP-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.47
Rot. Bonds7

About [4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate

[4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 146549366) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is [4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID146549366
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name[4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)CC(C)(O)c1ccc(COC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C25H42O3/c1-18(2)15-25(10,27)20-13-11-19(12-14-20)16-28-21(26)24(9,23(6,7)8)17-22(3,4)5/h11-14,18,27H,15-17H2,1-10H3
InChIKeyJKXIQXGCEYWPFP-UHFFFAOYSA-N
XLogP6.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate with MolForge

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Related Compounds

benzyl 2-amino-2-hydroxypropanoate
CID 67630480
[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate
CID 170257733
3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate
CID 174949009
(4-methylphenyl)methyl 2-hydroxy-2-phenylpropanoate
CID 177256002
3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid
CID 159568428
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate
CID 155053480
(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
benzyl 2-amino-2-phenylpropanoate
CID 54322564
[2-hydroxy-2-[4-(2-methylpropyl)phenyl]propyl] acetate
CID 10264130

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 146549366) is [4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)CC(C)(O)c1ccc(COC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of [4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is JKXIQXGCEYWPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-18(2)15-25(10,27)20-13-11-19(12-14-20)16-28-21(26)24(9,23(6,7)8)17-22(3,4)5/h11-14,18,27H,15-17H2,1-10H3.
What are the key properties of [4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate?
[4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 390.61 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 146549366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).