propyl 2-(4-formylphenoxy)acetate

C12H14O4 — CID 17245126

IUPACpropyl 2-(4-formylphenoxy)acetate
SMILESCCCOC(=O)COc1ccc(C=O)cc1
InChIInChI=1S/C12H14O4/c1-2-7-15-12(14)9-16-11-5-3-10(8-13)4-6-11/h3-6,8H,2,7,9H2,1H3
InChIKeyOYSKRXJRIJQSIJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.83
Rot. Bonds6

About propyl 2-(4-formylphenoxy)acetate

propyl 2-(4-formylphenoxy)acetate (PubChem CID 17245126) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is propyl 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Namepropyl 2-(4-formylphenoxy)acetate
PubChem CID17245126
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namepropyl 2-(4-formylphenoxy)acetate
SMILESCCCOC(=O)COc1ccc(C=O)cc1
InChIInChI=1S/C12H14O4/c1-2-7-15-12(14)9-16-11-5-3-10(8-13)4-6-11/h3-6,8H,2,7,9H2,1H3
InChIKeyOYSKRXJRIJQSIJ-UHFFFAOYSA-N
XLogP1.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 2-(4-formylphenoxy)acetate 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

propyl 2-(4-ethenylphenoxy)acetate
CID 23504150
propyl 2-(4-ethylphenoxy)acetate
CID 78907907
propyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]acetate
CID 14856730
propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate
CID 4149665
ethyl 4-(4-formylphenoxy)-3-oxobutanoate
CID 60643731
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
propan-2-yl 2-(4-formylphenoxy)acetate
CID 23274286
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
propyl 2-(4-tributylstannylphenoxy)acetate
CID 22503207
4-icosoxybenzaldehyde
CID 23127488
propyl 4-[(4-formylphenoxy)methyl]benzoate
CID 23411167
ethanol;4-octadecoxybenzaldehyde
CID 158692714

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4-formylphenoxy)acetate?
The IUPAC name of propyl 2-(4-formylphenoxy)acetate (CID 17245126) is propyl 2-(4-formylphenoxy)acetate.
What is the SMILES notation for propyl 2-(4-formylphenoxy)acetate?
The canonical SMILES for propyl 2-(4-formylphenoxy)acetate is CCCOC(=O)COc1ccc(C=O)cc1.
What is the InChIKey of propyl 2-(4-formylphenoxy)acetate?
The InChIKey is OYSKRXJRIJQSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-7-15-12(14)9-16-11-5-3-10(8-13)4-6-11/h3-6,8H,2,7,9H2,1H3.
What are the key properties of propyl 2-(4-formylphenoxy)acetate?
propyl 2-(4-formylphenoxy)acetate has a molecular weight of 222.24 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 17245126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).