3-(4-oxopentanoyloxy)-2-phenylpropanoic acid

C14H16O5 — CID 4625580

IUPAC3-(4-oxopentanoyloxy)-2-phenylpropanoic acid
SMILESCC(=O)CCC(=O)OCC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H16O5/c1-10(15)7-8-13(16)19-9-12(14(17)18)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,17,18)
InChIKeyNEFARMGHGZUUSD-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.77
Rot. Bonds7

About 3-(4-oxopentanoyloxy)-2-phenylpropanoic acid

3-(4-oxopentanoyloxy)-2-phenylpropanoic acid (PubChem CID 4625580) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(4-oxopentanoyloxy)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-oxopentanoyloxy)-2-phenylpropanoic acid
PubChem CID4625580
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-(4-oxopentanoyloxy)-2-phenylpropanoic acid
SMILESCC(=O)CCC(=O)OCC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H16O5/c1-10(15)7-8-13(16)19-9-12(14(17)18)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,17,18)
InChIKeyNEFARMGHGZUUSD-UHFFFAOYSA-N
XLogP1.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxopentanoyloxy)-2-phenylpropanoic acid?
The IUPAC name of 3-(4-oxopentanoyloxy)-2-phenylpropanoic acid (CID 4625580) is 3-(4-oxopentanoyloxy)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(4-oxopentanoyloxy)-2-phenylpropanoic acid?
The canonical SMILES for 3-(4-oxopentanoyloxy)-2-phenylpropanoic acid is CC(=O)CCC(=O)OCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(4-oxopentanoyloxy)-2-phenylpropanoic acid?
The InChIKey is NEFARMGHGZUUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-10(15)7-8-13(16)19-9-12(14(17)18)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,17,18).
What are the key properties of 3-(4-oxopentanoyloxy)-2-phenylpropanoic acid?
3-(4-oxopentanoyloxy)-2-phenylpropanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxopentanoyloxy)-2-phenylpropanoic acid is sourced from PubChem (CID 4625580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).