5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate

C14H15O4- — CID 2304663

IUPAC5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
SMILESO=C([O-])CCCC(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C14H16O4/c15-13(16)9-4-10-14(17)18-11-5-8-12-6-2-1-3-7-12/h1-3,5-8H,4,9-11H2,(H,15,16)/p-1/b8-5+
InChIKeyQZEHKFUXXBHHRF-VMPITWQZSA-M
MW247.27 g/mol
LogP1.16
Rot. Bonds7

About 5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate

5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate (PubChem CID 2304663) has the molecular formula C14H15O4- and a molecular weight of 247.27 g/mol. Its IUPAC name is 5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate.

Molecular Properties

Compound Name5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
PubChem CID2304663
Molecular FormulaC14H15O4-
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
SMILESO=C([O-])CCCC(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C14H16O4/c15-13(16)9-4-10-14(17)18-11-5-8-12-6-2-1-3-7-12/h1-3,5-8H,4,9-11H2,(H,15,16)/p-1/b8-5+
InChIKeyQZEHKFUXXBHHRF-VMPITWQZSA-M
XLogP1.16
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
CID 154188751
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
3-phenylprop-2-enyl undec-10-enoate
CID 5058041
3-phenylprop-2-enyl 9-cyclopropylnonanoate
CID 54535707
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
[(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 42632109
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride
CID 143304619
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate?
The IUPAC name of 5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate (CID 2304663) is 5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate.
What is the SMILES notation for 5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate?
The canonical SMILES for 5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate is O=C([O-])CCCC(=O)OC/C=C/c1ccccc1.
What is the InChIKey of 5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate?
The InChIKey is QZEHKFUXXBHHRF-VMPITWQZSA-M. The full InChI is InChI=1S/C14H16O4/c15-13(16)9-4-10-14(17)18-11-5-8-12-6-2-1-3-7-12/h1-3,5-8H,4,9-11H2,(H,15,16)/p-1/b8-5+.
What are the key properties of 5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate?
5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate has a molecular weight of 247.27 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate is sourced from PubChem (CID 2304663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).