3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid

C15H20O5 — CID 79623386

IUPAC3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid
SMILESCCCOc1ccc(C=O)c(OCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H20O5/c1-4-7-19-12-6-5-11(9-16)13(8-12)20-10-15(2,3)14(17)18/h5-6,8-9H,4,7,10H2,1-3H3,(H,17,18)
InChIKeyOUMOYMKRFWNVSK-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.78
Rot. Bonds8

About 3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid

3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid (PubChem CID 79623386) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid
PubChem CID79623386
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid
SMILESCCCOc1ccc(C=O)c(OCC(C)(C)C(=O)O)c1
InChIInChI=1S/C15H20O5/c1-4-7-19-12-6-5-11(9-16)13(8-12)20-10-15(2,3)14(17)18/h5-6,8-9H,4,7,10H2,1-3H3,(H,17,18)
InChIKeyOUMOYMKRFWNVSK-UHFFFAOYSA-N
XLogP2.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde
CID 114493979
butyl 2-(2-formyl-5-propoxyphenoxy)acetate
CID 60644190
N-ethyl-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 43388307
2-(2-bromoprop-2-enoxy)-4-propoxybenzaldehyde
CID 60874336
2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde
CID 65092966
2-(2-methylpropoxy)-4-propoxybenzaldehyde
CID 43388343
2-(2-formyl-5-propoxyphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 43388394
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
CID 116616036
N-(4-ethylphenyl)-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 7960500
2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-N,N-dimethylacetamide
CID 9017740
2-(cyclobutylmethoxy)-4-propoxybenzaldehyde
CID 65459200

Frequently Asked Questions

What is the IUPAC name of 3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid (CID 79623386) is 3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid is CCCOc1ccc(C=O)c(OCC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is OUMOYMKRFWNVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-7-19-12-6-5-11(9-16)13(8-12)20-10-15(2,3)14(17)18/h5-6,8-9H,4,7,10H2,1-3H3,(H,17,18).
What are the key properties of 3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid?
3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79623386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).