2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid

C13H18O4 — CID 83224254

IUPAC2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid
SMILESCc1cccc(C)c1C(OCCCO)C(=O)O
InChIInChI=1S/C13H18O4/c1-9-5-3-6-10(2)11(9)12(13(15)16)17-8-4-7-14/h3,5-6,12,14H,4,7-8H2,1-2H3,(H,15,16)
InChIKeyFLEHMHGWQKIHLL-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.83
Rot. Bonds6

About 2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid

2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid (PubChem CID 83224254) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid
PubChem CID83224254
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid
SMILESCc1cccc(C)c1C(OCCCO)C(=O)O
InChIInChI=1S/C13H18O4/c1-9-5-3-6-10(2)11(9)12(13(15)16)17-8-4-7-14/h3,5-6,12,14H,4,7-8H2,1-2H3,(H,15,16)
InChIKeyFLEHMHGWQKIHLL-UHFFFAOYSA-N
XLogP1.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxypropoxy)-2-(2,4,5-trimethylphenyl)acetic acid
CID 114078427
2-(3-hydroxypropoxy)-2-(3-methylthiophen-2-yl)acetic acid
CID 103378021
2-(2-hydroxyethoxy)-2-(2-methylphenyl)acetic acid
CID 83223513
2-(3-hydroxypropoxy)-2-(4-phenylphenyl)acetic acid
CID 103378054
2-(4-ethylphenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83223895
2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid
CID 103377987
1-(2,6-dimethylphenyl)-1-propoxybutan-2-one
CID 83225378
2-(3-hydroxypropoxy)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)acetic acid
CID 113463581
2-(3,5-dichlorophenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83224723
2-butoxy-3-(2,6-dimethylphenyl)propanoic acid
CID 133245185
2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83224437
2-(2,5-dimethylphenyl)-2-(2-hydroxyethoxy)acetic acid
CID 103377595

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid?
The IUPAC name of 2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid (CID 83224254) is 2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid?
The canonical SMILES for 2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid is Cc1cccc(C)c1C(OCCCO)C(=O)O.
What is the InChIKey of 2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid?
The InChIKey is FLEHMHGWQKIHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-5-3-6-10(2)11(9)12(13(15)16)17-8-4-7-14/h3,5-6,12,14H,4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid?
2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid has a molecular weight of 238.28 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid is sourced from PubChem (CID 83224254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).