methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid

C23H30O4 — CID 160807405

IUPACmethyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
SMILESCOC(=O)C(C)(C)c1ccc(C)cc1.Cc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C12H16O2.C11H14O2/c1-9-5-7-10(8-6-9)12(2,3)11(13)14-4;1-8-4-6-9(7-5-8)11(2,3)10(12)13/h5-8H,1-4H3;4-7H,1-3H3,(H,12,13)
InChIKeySDWIOFFSHAGHHN-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.80
Rot. Bonds4

About methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid

methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid (PubChem CID 160807405) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Namemethyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
PubChem CID160807405
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Namemethyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
SMILESCOC(=O)C(C)(C)c1ccc(C)cc1.Cc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C12H16O2.C11H14O2/c1-9-5-7-10(8-6-9)12(2,3)11(13)14-4;1-8-4-6-9(7-5-8)11(2,3)10(12)13/h5-8H,1-4H3;4-7H,1-3H3,(H,12,13)
InChIKeySDWIOFFSHAGHHN-UHFFFAOYSA-N
XLogP4.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-2-(4-sulfanylphenyl)propanoate
CID 69138846
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
2-[4-(2-methoxy-5-methylphenyl)phenyl]-2-methylpropanoic acid
CID 82039191
methyl (2R)-2-hydroxy-2-(4-methylphenyl)propanoate
CID 15626355
methyl 2-methyl-2-pyridin-4-ylpropanoate
CID 57421204
CID 91481469
CID 91481469
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
CID 156541712
methyl 2-(4-methoxy-3-methylphenyl)-2-methylpropanoate
CID 116963053
ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate
CID 142893315
methyl 2-methyl-2-[4-(methylaminomethyl)phenyl]propanoate
CID 143449159
2-methyl-2-(4-methylphenyl)propanedioic acid
CID 67424515

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid?
The IUPAC name of methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid (CID 160807405) is methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid.
What is the SMILES notation for methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid?
The canonical SMILES for methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid is COC(=O)C(C)(C)c1ccc(C)cc1.Cc1ccc(C(C)(C)C(=O)O)cc1.
What is the InChIKey of methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid?
The InChIKey is SDWIOFFSHAGHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C11H14O2/c1-9-5-7-10(8-6-9)12(2,3)11(13)14-4;1-8-4-6-9(7-5-8)11(2,3)10(12)13/h5-8H,1-4H3;4-7H,1-3H3,(H,12,13).
What are the key properties of methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid?
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid has a molecular weight of 370.49 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 160807405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).