2-(2-formyl-6-methylphenoxy)butanoic acid

C12H14O4 — CID 112611069

IUPAC2-(2-formyl-6-methylphenoxy)butanoic acid
SMILESCCC(Oc1c(C)cccc1C=O)C(=O)O
InChIInChI=1S/C12H14O4/c1-3-10(12(14)15)16-11-8(2)5-4-6-9(11)7-13/h4-7,10H,3H2,1-2H3,(H,14,15)
InChIKeyXZQNYHQQGFDPDS-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.05
Rot. Bonds5

About 2-(2-formyl-6-methylphenoxy)butanoic acid

2-(2-formyl-6-methylphenoxy)butanoic acid (PubChem CID 112611069) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(2-formyl-6-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name2-(2-formyl-6-methylphenoxy)butanoic acid
PubChem CID112611069
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-(2-formyl-6-methylphenoxy)butanoic acid
SMILESCCC(Oc1c(C)cccc1C=O)C(=O)O
InChIInChI=1S/C12H14O4/c1-3-10(12(14)15)16-11-8(2)5-4-6-9(11)7-13/h4-7,10H,3H2,1-2H3,(H,14,15)
InChIKeyXZQNYHQQGFDPDS-UHFFFAOYSA-N
XLogP2.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(2,6-dimethylphenoxy)butanoate
CID 125470264
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-(1-methoxypropan-2-yloxy)-3-methylbenzaldehyde
CID 112610920
2-(2-formyl-6-methylphenoxy)-N-propan-2-ylpropanamide
CID 112611177
2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid
CID 112610025
ethyl 2-(2-formyl-6-methylphenoxy)acetate
CID 57137176
2-(3-methylphenoxy)butanoic acid
CID 4778922
ethyl 2-(2-bromo-6-formylphenoxy)pentanoate
CID 83041566
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855
2-(2-formyl-6-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 115955495
ethanol;2-methylbenzaldehyde
CID 161286186
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-6-methylphenoxy)butanoic acid?
The IUPAC name of 2-(2-formyl-6-methylphenoxy)butanoic acid (CID 112611069) is 2-(2-formyl-6-methylphenoxy)butanoic acid.
What is the SMILES notation for 2-(2-formyl-6-methylphenoxy)butanoic acid?
The canonical SMILES for 2-(2-formyl-6-methylphenoxy)butanoic acid is CCC(Oc1c(C)cccc1C=O)C(=O)O.
What is the InChIKey of 2-(2-formyl-6-methylphenoxy)butanoic acid?
The InChIKey is XZQNYHQQGFDPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-10(12(14)15)16-11-8(2)5-4-6-9(11)7-13/h4-7,10H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-formyl-6-methylphenoxy)butanoic acid?
2-(2-formyl-6-methylphenoxy)butanoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-6-methylphenoxy)butanoic acid is sourced from PubChem (CID 112611069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).