(4-propanoylphenyl) 2-methylpropanoate

C13H16O3 — CID 19170731

IUPAC(4-propanoylphenyl) 2-methylpropanoate
SMILESCCC(=O)c1ccc(OC(=O)C(C)C)cc1
InChIInChI=1S/C13H16O3/c1-4-12(14)10-5-7-11(8-6-10)16-13(15)9(2)3/h5-9H,4H2,1-3H3
InChIKeyUMAUVBCEKPPATG-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.84
Rot. Bonds4

About (4-propanoylphenyl) 2-methylpropanoate

(4-propanoylphenyl) 2-methylpropanoate (PubChem CID 19170731) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4-propanoylphenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-propanoylphenyl) 2-methylpropanoate
PubChem CID19170731
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4-propanoylphenyl) 2-methylpropanoate
SMILESCCC(=O)c1ccc(OC(=O)C(C)C)cc1
InChIInChI=1S/C13H16O3/c1-4-12(14)10-5-7-11(8-6-10)16-13(15)9(2)3/h5-9H,4H2,1-3H3
InChIKeyUMAUVBCEKPPATG-UHFFFAOYSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-propanoylphenyl) propanoate
CID 19170728
(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19170750
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
(4-propanoylphenyl) prop-2-enoate
CID 86070287
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
CID 118041943
(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 2789121
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
(4-aminophenyl) 2-methylpropanoate;hydrochloride
CID 174366284
methyl 2-methyl-3-(4-propanoylphenoxy)propanoate
CID 43537743
3-methyl-2-(4-propanoylphenoxy)butanehydrazide
CID 63576010
N,N-dimethyl-2-(4-propanoylphenoxy)propanamide
CID 43085562
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) 2-methylpropanoate?
The IUPAC name of (4-propanoylphenyl) 2-methylpropanoate (CID 19170731) is (4-propanoylphenyl) 2-methylpropanoate.
What is the SMILES notation for (4-propanoylphenyl) 2-methylpropanoate?
The canonical SMILES for (4-propanoylphenyl) 2-methylpropanoate is CCC(=O)c1ccc(OC(=O)C(C)C)cc1.
What is the InChIKey of (4-propanoylphenyl) 2-methylpropanoate?
The InChIKey is UMAUVBCEKPPATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-12(14)10-5-7-11(8-6-10)16-13(15)9(2)3/h5-9H,4H2,1-3H3.
What are the key properties of (4-propanoylphenyl) 2-methylpropanoate?
(4-propanoylphenyl) 2-methylpropanoate has a molecular weight of 220.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) 2-methylpropanoate is sourced from PubChem (CID 19170731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).