propanoyl 3-phenylpropanoate

C12H14O3 — CID 19437711

IUPACpropanoyl 3-phenylpropanoate
SMILESCCC(=O)OC(=O)CCc1ccccc1
InChIInChI=1S/C12H14O3/c1-2-11(13)15-12(14)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyFGKBOCRKBYIQBO-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.10
Rot. Bonds4

About propanoyl 3-phenylpropanoate

propanoyl 3-phenylpropanoate (PubChem CID 19437711) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is propanoyl 3-phenylpropanoate.

Molecular Properties

Compound Namepropanoyl 3-phenylpropanoate
PubChem CID19437711
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namepropanoyl 3-phenylpropanoate
SMILESCCC(=O)OC(=O)CCc1ccccc1
InChIInChI=1S/C12H14O3/c1-2-11(13)15-12(14)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyFGKBOCRKBYIQBO-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
carbamoyl 3-phenylpropanoate
CID 56614916
(2-phenylacetyl) propanoate
CID 91029268
phenyl propanoate;3-phenylpropanoic acid
CID 157245638
1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate
CID 173141148
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
(2-phenylacetyl) butanoate
CID 54432060
butan-2-yl 3-phenylpropanoate
CID 562005
3-phenylpropanoyl 3-amino-3-phenylpropanoate
CID 174426810
methanamine;1-phenylpentan-3-one
CID 167492251
ethyl 3-phenylpropanoate;propanal
CID 90891703
3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
CID 90751504

Frequently Asked Questions

What is the IUPAC name of propanoyl 3-phenylpropanoate?
The IUPAC name of propanoyl 3-phenylpropanoate (CID 19437711) is propanoyl 3-phenylpropanoate.
What is the SMILES notation for propanoyl 3-phenylpropanoate?
The canonical SMILES for propanoyl 3-phenylpropanoate is CCC(=O)OC(=O)CCc1ccccc1.
What is the InChIKey of propanoyl 3-phenylpropanoate?
The InChIKey is FGKBOCRKBYIQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-11(13)15-12(14)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of propanoyl 3-phenylpropanoate?
propanoyl 3-phenylpropanoate has a molecular weight of 206.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 3-phenylpropanoate is sourced from PubChem (CID 19437711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).