pentyl 2-oxo-3-phenylpropanoate

C14H18O3 — CID 22404239

IUPACpentyl 2-oxo-3-phenylpropanoate
SMILESCCCCCOC(=O)C(=O)Cc1ccccc1
InChIInChI=1S/C14H18O3/c1-2-3-7-10-17-14(16)13(15)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
InChIKeyUXPRNDYRJZSKMM-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.53
Rot. Bonds7

About pentyl 2-oxo-3-phenylpropanoate

pentyl 2-oxo-3-phenylpropanoate (PubChem CID 22404239) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is pentyl 2-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namepentyl 2-oxo-3-phenylpropanoate
PubChem CID22404239
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namepentyl 2-oxo-3-phenylpropanoate
SMILESCCCCCOC(=O)C(=O)Cc1ccccc1
InChIInChI=1S/C14H18O3/c1-2-3-7-10-17-14(16)13(15)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
InChIKeyUXPRNDYRJZSKMM-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
octyl 2-phenylacetate;oxophosphanium
CID 160645862
butyl 3-benzyl-2-butylhept-2-enoate
CID 57109703
heptyl 7-phenylheptyl carbonate
CID 67251382
octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
CID 54397990
decyl 2-(4-phenylphenyl)acetate
CID 121280824
heptyl 2-oxo-2-(2-phenylethylamino)acetate
CID 6421927
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
benzyl 2-oxodecanoate
CID 18370296
2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid
CID 71519162
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951

Frequently Asked Questions

What is the IUPAC name of pentyl 2-oxo-3-phenylpropanoate?
The IUPAC name of pentyl 2-oxo-3-phenylpropanoate (CID 22404239) is pentyl 2-oxo-3-phenylpropanoate.
What is the SMILES notation for pentyl 2-oxo-3-phenylpropanoate?
The canonical SMILES for pentyl 2-oxo-3-phenylpropanoate is CCCCCOC(=O)C(=O)Cc1ccccc1.
What is the InChIKey of pentyl 2-oxo-3-phenylpropanoate?
The InChIKey is UXPRNDYRJZSKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-7-10-17-14(16)13(15)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3.
What are the key properties of pentyl 2-oxo-3-phenylpropanoate?
pentyl 2-oxo-3-phenylpropanoate has a molecular weight of 234.30 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-oxo-3-phenylpropanoate is sourced from PubChem (CID 22404239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).