ethyl 3-phenylpropanoate;propanal

C14H20O3 — CID 90891703

IUPACethyl 3-phenylpropanoate;propanal
SMILESCCC=O.CCOC(=O)CCc1ccccc1
InChIInChI=1S/C11H14O2.C3H6O/c1-2-13-11(12)9-8-10-6-4-3-5-7-10;1-2-3-4/h3-7H,2,8-9H2,1H3;3H,2H2,1H3
InChIKeyJFOHNPMNIQUUDS-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.78
Rot. Bonds5

About ethyl 3-phenylpropanoate;propanal

ethyl 3-phenylpropanoate;propanal (PubChem CID 90891703) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 3-phenylpropanoate;propanal.

Molecular Properties

Compound Nameethyl 3-phenylpropanoate;propanal
PubChem CID90891703
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl 3-phenylpropanoate;propanal
SMILESCCC=O.CCOC(=O)CCc1ccccc1
InChIInChI=1S/C11H14O2.C3H6O/c1-2-13-11(12)9-8-10-6-4-3-5-7-10;1-2-3-4/h3-7H,2,8-9H2,1H3;3H,2H2,1H3
InChIKeyJFOHNPMNIQUUDS-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-[4-(N-(4-formylphenyl)anilino)phenyl]propanoate
CID 91744199
ethyl 3-[4-[methyl(2-phenylethyl)amino]phenyl]propanoate
CID 59859894
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
ethyl 2-(3-phenylpropanoylsulfanyl)acetate
CID 175502807
ethyl 3-(4-isocyanophenyl)propanoate
CID 88530611
azane;benzyl 3-phenylpropanoate
CID 175136325
propanoyl 3-phenylpropanoate
CID 19437711
ethyl (E)-10-oxo-12-phenyldodec-8-enoate
CID 11652605
ethyl 3-(4-phenylbutan-2-ylamino)propanoate
CID 24773124

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenylpropanoate;propanal?
The IUPAC name of ethyl 3-phenylpropanoate;propanal (CID 90891703) is ethyl 3-phenylpropanoate;propanal.
What is the SMILES notation for ethyl 3-phenylpropanoate;propanal?
The canonical SMILES for ethyl 3-phenylpropanoate;propanal is CCC=O.CCOC(=O)CCc1ccccc1.
What is the InChIKey of ethyl 3-phenylpropanoate;propanal?
The InChIKey is JFOHNPMNIQUUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C3H6O/c1-2-13-11(12)9-8-10-6-4-3-5-7-10;1-2-3-4/h3-7H,2,8-9H2,1H3;3H,2H2,1H3.
What are the key properties of ethyl 3-phenylpropanoate;propanal?
ethyl 3-phenylpropanoate;propanal has a molecular weight of 236.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylpropanoate;propanal is sourced from PubChem (CID 90891703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).