4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid

C14H20O4 — CID 65298131

IUPAC4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
SMILESCOc1ccc(CCC(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C14H20O4/c1-14(2,13(15)16)8-7-10-5-6-11(17-3)12(9-10)18-4/h5-6,9H,7-8H2,1-4H3,(H,15,16)
InChIKeyFOPGTYJLHFJFLW-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.75
Rot. Bonds6

About 4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid

4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid (PubChem CID 65298131) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
PubChem CID65298131
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
SMILESCOc1ccc(CCC(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C14H20O4/c1-14(2,13(15)16)8-7-10-5-6-11(17-3)12(9-10)18-4/h5-6,9H,7-8H2,1-4H3,(H,15,16)
InChIKeyFOPGTYJLHFJFLW-UHFFFAOYSA-N
XLogP2.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79619998
4-(3,4-dimethoxyphenyl)-2-methylbutan-2-amine
CID 91666775
4-(2-methoxy-5-methylphenyl)-2,2-dimethylbutanoic acid
CID 65298753
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597
4-(3,3-dimethylhexyl)-1,2-dimethoxybenzene
CID 134479395
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55123362
3-[5-(aminomethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629784
3-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]propanoic acid
CID 94771142
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid (CID 65298131) is 4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid is COc1ccc(CCC(C)(C)C(=O)O)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid?
The InChIKey is FOPGTYJLHFJFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,13(15)16)8-7-10-5-6-11(17-3)12(9-10)18-4/h5-6,9H,7-8H2,1-4H3,(H,15,16).
What are the key properties of 4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid?
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65298131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).