3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid

C15H22O3 — CID 117107885

IUPAC3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
SMILESCOC(C)(C)c1cccc(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H22O3/c1-14(2,13(16)17)10-11-7-6-8-12(9-11)15(3,4)18-5/h6-9H,10H2,1-5H3,(H,16,17)
InChIKeyBJXRVDAGWFZCMQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.22
Rot. Bonds5

About 3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid

3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117107885) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117107885
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
SMILESCOC(C)(C)c1cccc(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H22O3/c1-14(2,13(16)17)10-11-7-6-8-12(9-11)15(3,4)18-5/h6-9H,10H2,1-5H3,(H,16,17)
InChIKeyBJXRVDAGWFZCMQ-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2-methoxypropan-2-yl)phenyl]propan-2-one
CID 117114916
3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 117345113
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 117107914
1-[3-(2-methoxypropan-2-yl)phenyl]propan-2-amine
CID 117111249
3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid
CID 117376875
methyl 3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 67520417
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
3-(3-cyclopentyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117410573
3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 138111814
3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid
CID 117379207

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid (CID 117107885) is 3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid is COC(C)(C)c1cccc(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is BJXRVDAGWFZCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2,13(16)17)10-11-7-6-8-12(9-11)15(3,4)18-5/h6-9H,10H2,1-5H3,(H,16,17).
What are the key properties of 3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid?
3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117107885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).