2-(3-oxo-3-phenylpropoxy)ethyl formate

C12H14O4 — CID 134922403

IUPAC2-(3-oxo-3-phenylpropoxy)ethyl formate
SMILESO=COCCOCCC(=O)c1ccccc1
InChIInChI=1S/C12H14O4/c13-10-16-9-8-15-7-6-12(14)11-4-2-1-3-5-11/h1-5,10H,6-9H2
InChIKeyWEDPFPGUXMTJAB-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.45
Rot. Bonds8

About 2-(3-oxo-3-phenylpropoxy)ethyl formate

2-(3-oxo-3-phenylpropoxy)ethyl formate (PubChem CID 134922403) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(3-oxo-3-phenylpropoxy)ethyl formate.

Molecular Properties

Compound Name2-(3-oxo-3-phenylpropoxy)ethyl formate
PubChem CID134922403
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-(3-oxo-3-phenylpropoxy)ethyl formate
SMILESO=COCCOCCC(=O)c1ccccc1
InChIInChI=1S/C12H14O4/c13-10-16-9-8-15-7-6-12(14)11-4-2-1-3-5-11/h1-5,10H,6-9H2
InChIKeyWEDPFPGUXMTJAB-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-oxo-7-phenylheptyl) formate
CID 87851499
3-heptoxy-1-phenylpropan-1-one
CID 116692052
2-(2-phenoxyethoxy)ethyl formate
CID 88533287
3-methoxy-1-phenylpropan-1-one
CID 10942788
(3-oxo-3-phenylpropyl) hydrogen sulfite
CID 174749315
4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione
CID 101062104
1,15-diphenylpentadecane-1,15-dione
CID 159981687
2-phenacyloxy-1-phenylethanone
CID 12781821
5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-phenylpentan-1-one
CID 90332671
2-(4-benzoylphenyl)sulfanylethyl formate
CID 89028971
(3-oxo-3-phenylpropyl) 2-diazoacetate
CID 158194647
benzoic acid;ethyl formate
CID 158867459

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-3-phenylpropoxy)ethyl formate?
The IUPAC name of 2-(3-oxo-3-phenylpropoxy)ethyl formate (CID 134922403) is 2-(3-oxo-3-phenylpropoxy)ethyl formate.
What is the SMILES notation for 2-(3-oxo-3-phenylpropoxy)ethyl formate?
The canonical SMILES for 2-(3-oxo-3-phenylpropoxy)ethyl formate is O=COCCOCCC(=O)c1ccccc1.
What is the InChIKey of 2-(3-oxo-3-phenylpropoxy)ethyl formate?
The InChIKey is WEDPFPGUXMTJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-10-16-9-8-15-7-6-12(14)11-4-2-1-3-5-11/h1-5,10H,6-9H2.
What are the key properties of 2-(3-oxo-3-phenylpropoxy)ethyl formate?
2-(3-oxo-3-phenylpropoxy)ethyl formate has a molecular weight of 222.24 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-3-phenylpropoxy)ethyl formate is sourced from PubChem (CID 134922403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).