2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid

C14H18O4 — CID 87980759

IUPAC2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid
SMILESCc1cc(C=O)ccc1OC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H18O4/c1-9-7-10(8-15)5-6-11(9)18-12(13(16)17)14(2,3)4/h5-8,12H,1-4H3,(H,16,17)
InChIKeyYMZZFJQRVCXCPM-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.69
Rot. Bonds4

About 2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid

2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid (PubChem CID 87980759) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid
PubChem CID87980759
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid
SMILESCc1cc(C=O)ccc1OC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H18O4/c1-9-7-10(8-15)5-6-11(9)18-12(13(16)17)14(2,3)4/h5-8,12H,1-4H3,(H,16,17)
InChIKeyYMZZFJQRVCXCPM-UHFFFAOYSA-N
XLogP2.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.69
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

2-(4-formylphenoxy)-3,3-dimethylbutanoic acid
CID 87176317
ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate
CID 18448413
3-methyl-4-(trifluoromethoxy)benzaldehyde
CID 88929764
(2-tert-butyl-4-formylphenyl) hydrogen carbonate
CID 53432646
(2R)-2-(2-fluoro-4-formylphenoxy)propanoic acid
CID 107685172
2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid
CID 4763763
3-methyl-4-octan-2-yloxybenzaldehyde
CID 79117369
2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid
CID 67008206
4-tert-butylsulfanyl-3-methylbenzaldehyde
CID 63804048
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylbenzaldehyde
CID 104562818
3-methyl-4-(2-phenoxyethoxy)benzaldehyde
CID 54794840
4-(3,5-dimethoxyphenoxy)-3-methylbenzaldehyde
CID 62122305

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid (CID 87980759) is 2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid is Cc1cc(C=O)ccc1OC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid?
The InChIKey is YMZZFJQRVCXCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-7-10(8-15)5-6-11(9)18-12(13(16)17)14(2,3)4/h5-8,12H,1-4H3,(H,16,17).
What are the key properties of 2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid?
2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87980759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).