[2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate

C19H28O6 — CID 10641728

IUPAC[2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(C)cc1O
InChIInChI=1S/C19H28O6/c1-6-14(5)18(22)25-11-19(23,10-24-17(21)12(2)3)15-8-7-13(4)9-16(15)20/h7-9,12,14,20,23H,6,10-11H2,1-5H3
InChIKeyIHCGYZLHGZMPTF-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.68
Rot. Bonds8

About [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate

[2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate (PubChem CID 10641728) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate
PubChem CID10641728
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(C)cc1O
InChIInChI=1S/C19H28O6/c1-6-14(5)18(22)25-11-19(23,10-24-17(21)12(2)3)15-8-7-13(4)9-16(15)20/h7-9,12,14,20,23H,6,10-11H2,1-5H3
InChIKeyIHCGYZLHGZMPTF-UHFFFAOYSA-N
XLogP2.68
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate?
The IUPAC name of [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate (CID 10641728) is [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate.
What is the SMILES notation for [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate?
The canonical SMILES for [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate is CCC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(C)cc1O.
What is the InChIKey of [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate?
The InChIKey is IHCGYZLHGZMPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-6-14(5)18(22)25-11-19(23,10-24-17(21)12(2)3)15-8-7-13(4)9-16(15)20/h7-9,12,14,20,23H,6,10-11H2,1-5H3.
What are the key properties of [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate?
[2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate has a molecular weight of 352.43 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylbutanoate is sourced from PubChem (CID 10641728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).