2-(2-acetyloxy-4-formylphenoxy)butanoic acid

C13H14O6 — CID 118557029

IUPAC2-(2-acetyloxy-4-formylphenoxy)butanoic acid
SMILESCCC(Oc1ccc(C=O)cc1OC(C)=O)C(=O)O
InChIInChI=1S/C13H14O6/c1-3-10(13(16)17)19-11-5-4-9(7-14)6-12(11)18-8(2)15/h4-7,10H,3H2,1-2H3,(H,16,17)
InChIKeyYPAQEKISIAEOBG-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.67
Rot. Bonds6

About 2-(2-acetyloxy-4-formylphenoxy)butanoic acid

2-(2-acetyloxy-4-formylphenoxy)butanoic acid (PubChem CID 118557029) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-(2-acetyloxy-4-formylphenoxy)butanoic acid.

Molecular Properties

Compound Name2-(2-acetyloxy-4-formylphenoxy)butanoic acid
PubChem CID118557029
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name2-(2-acetyloxy-4-formylphenoxy)butanoic acid
SMILESCCC(Oc1ccc(C=O)cc1OC(C)=O)C(=O)O
InChIInChI=1S/C13H14O6/c1-3-10(13(16)17)19-11-5-4-9(7-14)6-12(11)18-8(2)15/h4-7,10H,3H2,1-2H3,(H,16,17)
InChIKeyYPAQEKISIAEOBG-UHFFFAOYSA-N
XLogP1.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-acetyloxy-4-formylphenoxy)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethoxy-4-formylphenoxy)butanoic acid
CID 64662356
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855
(4-formyl-2-phenylmethoxyphenyl) acetate
CID 71357562
2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid
CID 64661147
2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
CID 69202867
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 64662178
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 78996903
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
(5-formyl-2-methoxyphenyl) 2-chloroacetate
CID 592476
2-[[4-(1-carboxypropoxy)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-1-yl]oxy]butanoic acid
CID 102060211
[2-ethoxy-5-[(Z)-prop-1-enyl]phenyl] acetate
CID 46865359
(2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 70258504

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxy-4-formylphenoxy)butanoic acid?
The IUPAC name of 2-(2-acetyloxy-4-formylphenoxy)butanoic acid (CID 118557029) is 2-(2-acetyloxy-4-formylphenoxy)butanoic acid.
What is the SMILES notation for 2-(2-acetyloxy-4-formylphenoxy)butanoic acid?
The canonical SMILES for 2-(2-acetyloxy-4-formylphenoxy)butanoic acid is CCC(Oc1ccc(C=O)cc1OC(C)=O)C(=O)O.
What is the InChIKey of 2-(2-acetyloxy-4-formylphenoxy)butanoic acid?
The InChIKey is YPAQEKISIAEOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-3-10(13(16)17)19-11-5-4-9(7-14)6-12(11)18-8(2)15/h4-7,10H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-acetyloxy-4-formylphenoxy)butanoic acid?
2-(2-acetyloxy-4-formylphenoxy)butanoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxy-4-formylphenoxy)butanoic acid is sourced from PubChem (CID 118557029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).