(4-propanoylphenyl) propanoate

C12H14O3 — CID 19170728

IUPAC(4-propanoylphenyl) propanoate
SMILESCCC(=O)Oc1ccc(C(=O)CC)cc1
InChIInChI=1S/C12H14O3/c1-3-11(13)9-5-7-10(8-6-9)15-12(14)4-2/h5-8H,3-4H2,1-2H3
InChIKeyCWCZLWHWKWPNDI-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.59
Rot. Bonds4

About (4-propanoylphenyl) propanoate

(4-propanoylphenyl) propanoate (PubChem CID 19170728) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (4-propanoylphenyl) propanoate.

Molecular Properties

Compound Name(4-propanoylphenyl) propanoate
PubChem CID19170728
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(4-propanoylphenyl) propanoate
SMILESCCC(=O)Oc1ccc(C(=O)CC)cc1
InChIInChI=1S/C12H14O3/c1-3-11(13)9-5-7-10(8-6-9)15-12(14)4-2/h5-8H,3-4H2,1-2H3
InChIKeyCWCZLWHWKWPNDI-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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) prop-2-enoate
CID 86070287
(4-propanoylphenyl) 2-methylpropanoate
CID 19170731
[4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate
CID 7005058
phenyl propanoate
CID 161258381
(4-propanoylphenyl) 2-(4-acetamidophenyl)acetate
CID 27844669
CID 161494205
CID 161494205
[4-(methylamino)phenyl] propanoate
CID 129013765
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
[4-(aminomethyl)phenyl] propanoate
CID 23063742
(3,5-dimethoxyphenyl) 2-(4-propanoylphenoxy)acetate
CID 8758809
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
(4-hydrazinylphenyl) propanoate
CID 57133052

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) propanoate?
The IUPAC name of (4-propanoylphenyl) propanoate (CID 19170728) is (4-propanoylphenyl) propanoate.
What is the SMILES notation for (4-propanoylphenyl) propanoate?
The canonical SMILES for (4-propanoylphenyl) propanoate is CCC(=O)Oc1ccc(C(=O)CC)cc1.
What is the InChIKey of (4-propanoylphenyl) propanoate?
The InChIKey is CWCZLWHWKWPNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-11(13)9-5-7-10(8-6-9)15-12(14)4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of (4-propanoylphenyl) propanoate?
(4-propanoylphenyl) propanoate has a molecular weight of 206.24 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) propanoate is sourced from PubChem (CID 19170728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).