2-butoxy-3-(2,6-dimethylphenyl)propanoic acid

C15H22O3 — CID 133245185

IUPAC2-butoxy-3-(2,6-dimethylphenyl)propanoic acid
SMILESCCCCOC(Cc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C15H22O3/c1-4-5-9-18-14(15(16)17)10-13-11(2)7-6-8-12(13)3/h6-8,14H,4-5,9-10H2,1-3H3,(H,16,17)
InChIKeyVRISNXUOBZWOKB-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.12
Rot. Bonds7

About 2-butoxy-3-(2,6-dimethylphenyl)propanoic acid

2-butoxy-3-(2,6-dimethylphenyl)propanoic acid (PubChem CID 133245185) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-butoxy-3-(2,6-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-butoxy-3-(2,6-dimethylphenyl)propanoic acid
PubChem CID133245185
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-butoxy-3-(2,6-dimethylphenyl)propanoic acid
SMILESCCCCOC(Cc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C15H22O3/c1-4-5-9-18-14(15(16)17)10-13-11(2)7-6-8-12(13)3/h6-8,14H,4-5,9-10H2,1-3H3,(H,16,17)
InChIKeyVRISNXUOBZWOKB-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid
CID 100528176
3-(4-bromophenyl)-2-butoxypropanoic acid
CID 133245447
(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100528037
(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100528002
(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100527919
(2R)-2-butoxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531315
(2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid
CID 100540443
2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid
CID 133241148
(2R)-3-(2,6-dimethylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100528023
(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100527792
3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 133150505
(2S)-3-naphthalen-1-yl-2-propoxypropanoic acid
CID 100531857

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-(2,6-dimethylphenyl)propanoic acid?
The IUPAC name of 2-butoxy-3-(2,6-dimethylphenyl)propanoic acid (CID 133245185) is 2-butoxy-3-(2,6-dimethylphenyl)propanoic acid.
What is the SMILES notation for 2-butoxy-3-(2,6-dimethylphenyl)propanoic acid?
The canonical SMILES for 2-butoxy-3-(2,6-dimethylphenyl)propanoic acid is CCCCOC(Cc1c(C)cccc1C)C(=O)O.
What is the InChIKey of 2-butoxy-3-(2,6-dimethylphenyl)propanoic acid?
The InChIKey is VRISNXUOBZWOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-5-9-18-14(15(16)17)10-13-11(2)7-6-8-12(13)3/h6-8,14H,4-5,9-10H2,1-3H3,(H,16,17).
What are the key properties of 2-butoxy-3-(2,6-dimethylphenyl)propanoic acid?
2-butoxy-3-(2,6-dimethylphenyl)propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-(2,6-dimethylphenyl)propanoic acid is sourced from PubChem (CID 133245185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).