methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate

C16H24O3 — CID 62395949

IUPACmethyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(C)C)C(C)(O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H24O3/c1-10(2)14(15(17)19-6)16(5,18)13-8-7-11(3)12(4)9-13/h7-10,14,18H,1-6H3
InChIKeyFCOISMNUEICXPO-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.96
Rot. Bonds4

About methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate

methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate (PubChem CID 62395949) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate
PubChem CID62395949
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(C)C)C(C)(O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H24O3/c1-10(2)14(15(17)19-6)16(5,18)13-8-7-11(3)12(4)9-13/h7-10,14,18H,1-6H3
InChIKeyFCOISMNUEICXPO-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-hydroxy-3-(4-methoxyphenyl)-2-propan-2-ylbutanoate
CID 62395794
methyl 3-hydroxy-2-propan-2-yl-3-(2,4,6-trimethylphenyl)butanoate
CID 62395638
methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate
CID 62395639
tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate
CID 66337269
(2S)-2-(3,4-dimethylphenyl)-3-methylbutan-2-ol
CID 94334038
methyl 3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62395777
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
ethyl 2-(3,4-dimethylphenyl)-2-(propan-2-ylamino)propanoate
CID 60788348
methyl (2R)-2-(4-tert-butyl-2-methylphenoxy)propanoate
CID 94156912
methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate
CID 55071407
methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate
CID 23125474
2-amino-2-(3,4-dimethylphenyl)propanoic acid
CID 24711823

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate?
The IUPAC name of methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate (CID 62395949) is methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate.
What is the SMILES notation for methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate?
The canonical SMILES for methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate is COC(=O)C(C(C)C)C(C)(O)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate?
The InChIKey is FCOISMNUEICXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(2)14(15(17)19-6)16(5,18)13-8-7-11(3)12(4)9-13/h7-10,14,18H,1-6H3.
What are the key properties of methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate?
methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate has a molecular weight of 264.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoate is sourced from PubChem (CID 62395949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).