methyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate

C16H24O4 — CID 143041887

IUPACmethyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate
SMILESCOC(=O)C(C)(C)CC(C)(C)c1ccc(O)c(C)c1O
InChIInChI=1S/C16H24O4/c1-10-12(17)8-7-11(13(10)18)15(2,3)9-16(4,5)14(19)20-6/h7-8,17-18H,9H2,1-6H3
InChIKeyMIXJNGZZQXYWMK-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.27
Rot. Bonds4

About methyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate

methyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate (PubChem CID 143041887) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate
PubChem CID143041887
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate
SMILESCOC(=O)C(C)(C)CC(C)(C)c1ccc(O)c(C)c1O
InChIInChI=1S/C16H24O4/c1-10-12(17)8-7-11(13(10)18)15(2,3)9-16(4,5)14(19)20-6/h7-8,17-18H,9H2,1-6H3
InChIKeyMIXJNGZZQXYWMK-UHFFFAOYSA-N
XLogP3.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate?
The IUPAC name of methyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate (CID 143041887) is methyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate.
What is the SMILES notation for methyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate?
The canonical SMILES for methyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate is COC(=O)C(C)(C)CC(C)(C)c1ccc(O)c(C)c1O.
What is the InChIKey of methyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate?
The InChIKey is MIXJNGZZQXYWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-12(17)8-7-11(13(10)18)15(2,3)9-16(4,5)14(19)20-6/h7-8,17-18H,9H2,1-6H3.
What are the key properties of methyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate?
methyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate has a molecular weight of 280.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dihydroxy-3-methylphenyl)-2,2,4-trimethylpentanoate is sourced from PubChem (CID 143041887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).