3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid

C13H18O5 — CID 62398262

IUPAC3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
SMILESCOc1ccc(C(O)C(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C13H18O5/c1-13(2,12(15)16)11(14)8-5-6-9(17-3)10(7-8)18-4/h5-7,11,14H,1-4H3,(H,15,16)
InChIKeyNLOSOCMVKHGPQF-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.85
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid

3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid (PubChem CID 62398262) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
PubChem CID62398262
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
SMILESCOc1ccc(C(O)C(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C13H18O5/c1-13(2,12(15)16)11(14)8-5-6-9(17-3)10(7-8)18-4/h5-7,11,14H,1-4H3,(H,15,16)
InChIKeyNLOSOCMVKHGPQF-UHFFFAOYSA-N
XLogP1.85
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397664
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
3-amino-2-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
CID 174884025
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262
2,2-bis(3,4-dimethoxyphenyl)-1-phenylethanone
CID 71357609
3-(3,4-dimethoxyphenyl)-2-methyl-2-phosphonobutanedioic acid
CID 21478378
3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624742
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid
CID 54959912

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid (CID 62398262) is 3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid is COc1ccc(C(O)C(C)(C)C(=O)O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid?
The InChIKey is NLOSOCMVKHGPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-13(2,12(15)16)11(14)8-5-6-9(17-3)10(7-8)18-4/h5-7,11,14H,1-4H3,(H,15,16).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid?
3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid has a molecular weight of 254.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 62398262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).