4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid

C15H22O3 — CID 117242159

IUPAC4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid
SMILESCc1cccc(OCC(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H22O3/c1-11-6-5-7-13(8-11)18-10-12(14(16)17)9-15(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,16,17)
InChIKeyAKFOOPVQHATEKV-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.51
Rot. Bonds5

About 4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid

4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid (PubChem CID 117242159) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid
PubChem CID117242159
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid
SMILESCc1cccc(OCC(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H22O3/c1-11-6-5-7-13(8-11)18-10-12(14(16)17)9-15(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,16,17)
InChIKeyAKFOOPVQHATEKV-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-3-(3-methylphenoxy)propanoic acid
CID 117241645
1-methyl-3-(2,4,4-trimethylpentoxy)benzene
CID 163995199
3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine
CID 16795067
methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
CID 117242158
3-(3-methylphenoxy)-2-pyridin-2-ylpropanoic acid
CID 117241497
2-cyclobutyl-3-(3-methylphenoxy)propanoic acid
CID 117245719
2-cyclohexyl-3-(3-methylphenoxy)propanoic acid
CID 117246044
2-(2-chlorophenyl)-3-(3-methylphenoxy)propanoic acid
CID 117244362
1-(3-methylphenoxy)butan-2-ol
CID 13089920
(2R)-2-[(3-fluorophenoxy)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 159677204
(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid
CID 61143659
2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid
CID 82180795

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid (CID 117242159) is 4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid is Cc1cccc(OCC(CC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid?
The InChIKey is AKFOOPVQHATEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-6-5-7-13(8-11)18-10-12(14(16)17)9-15(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,16,17).
What are the key properties of 4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid?
4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid is sourced from PubChem (CID 117242159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).