1-(4-formylphenyl)ethyl propanoate

C12H14O3 — CID 174338308

IUPAC1-(4-formylphenyl)ethyl propanoate
SMILESCCC(=O)OC(C)c1ccc(C=O)cc1
InChIInChI=1S/C12H14O3/c1-3-12(14)15-9(2)11-6-4-10(8-13)5-7-11/h4-9H,3H2,1-2H3
InChIKeyPQUNSUNFDYJCML-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.51
Rot. Bonds4

About 1-(4-formylphenyl)ethyl propanoate

1-(4-formylphenyl)ethyl propanoate (PubChem CID 174338308) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(4-formylphenyl)ethyl propanoate.

Molecular Properties

Compound Name1-(4-formylphenyl)ethyl propanoate
PubChem CID174338308
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-(4-formylphenyl)ethyl propanoate
SMILESCCC(=O)OC(C)c1ccc(C=O)cc1
InChIInChI=1S/C12H14O3/c1-3-12(14)15-9(2)11-6-4-10(8-13)5-7-11/h4-9H,3H2,1-2H3
InChIKeyPQUNSUNFDYJCML-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-formylphenyl)ethyl propanoate 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

ethanol;1-phenylethyl propanoate
CID 175279617
1-[4-(4-ethoxyphenyl)phenyl]ethyl propanoate
CID 139693405
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
1-[4-(N-(4-formylphenyl)-4-methylanilino)phenyl]ethyl acetate
CID 89169486
1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl propanoate
CID 139693551
4-methylbenzaldehyde;methyl propanoate
CID 175066675
4-(1-hydroxypropan-2-yl)benzaldehyde
CID 130131368
4-propan-2-ylbenzaldehyde
CID 326
[(1R)-1-(4-chlorophenyl)ethyl] butanoate
CID 100924469
3-propanoyloxybutan-2-yl propanoate
CID 14494224
propan-2-yl 2-(4-formylphenoxy)acetate
CID 23274286
4-(4-formylphenyl)pentanoic acid
CID 23962618

Frequently Asked Questions

What is the IUPAC name of 1-(4-formylphenyl)ethyl propanoate?
The IUPAC name of 1-(4-formylphenyl)ethyl propanoate (CID 174338308) is 1-(4-formylphenyl)ethyl propanoate.
What is the SMILES notation for 1-(4-formylphenyl)ethyl propanoate?
The canonical SMILES for 1-(4-formylphenyl)ethyl propanoate is CCC(=O)OC(C)c1ccc(C=O)cc1.
What is the InChIKey of 1-(4-formylphenyl)ethyl propanoate?
The InChIKey is PQUNSUNFDYJCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-12(14)15-9(2)11-6-4-10(8-13)5-7-11/h4-9H,3H2,1-2H3.
What are the key properties of 1-(4-formylphenyl)ethyl propanoate?
1-(4-formylphenyl)ethyl propanoate has a molecular weight of 206.24 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-formylphenyl)ethyl propanoate is sourced from PubChem (CID 174338308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).