(2-phenylacetyl)oxy formate

C9H8O4 — CID 173278028

IUPAC(2-phenylacetyl)oxy formate
SMILESO=COOC(=O)Cc1ccccc1
InChIInChI=1S/C9H8O4/c10-7-12-13-9(11)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyCFCOHWPGHNPSSF-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.86
Rot. Bonds4

About (2-phenylacetyl)oxy formate

(2-phenylacetyl)oxy formate (PubChem CID 173278028) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (2-phenylacetyl)oxy formate.

Molecular Properties

Compound Name(2-phenylacetyl)oxy formate
PubChem CID173278028
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(2-phenylacetyl)oxy formate
SMILESO=COOC(=O)Cc1ccccc1
InChIInChI=1S/C9H8O4/c10-7-12-13-9(11)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyCFCOHWPGHNPSSF-UHFFFAOYSA-N
XLogP0.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-phenylacetyl)oxy formate?
The IUPAC name of (2-phenylacetyl)oxy formate (CID 173278028) is (2-phenylacetyl)oxy formate.
What is the SMILES notation for (2-phenylacetyl)oxy formate?
The canonical SMILES for (2-phenylacetyl)oxy formate is O=COOC(=O)Cc1ccccc1.
What is the InChIKey of (2-phenylacetyl)oxy formate?
The InChIKey is CFCOHWPGHNPSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-7-12-13-9(11)6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of (2-phenylacetyl)oxy formate?
(2-phenylacetyl)oxy formate has a molecular weight of 180.16 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylacetyl)oxy formate is sourced from PubChem (CID 173278028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).