2-phenoxypropanedial

C9H8O3 — CID 54237008

IUPAC2-phenoxypropanedial
SMILESO=CC(C=O)Oc1ccccc1
InChIInChI=1S/C9H8O3/c10-6-9(7-11)12-8-4-2-1-3-5-8/h1-7,9H
InChIKeyUZJYPVJTBGAXFJ-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.83
Rot. Bonds4

About 2-phenoxypropanedial

2-phenoxypropanedial (PubChem CID 54237008) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 2-phenoxypropanedial.

Molecular Properties

Compound Name2-phenoxypropanedial
PubChem CID54237008
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name2-phenoxypropanedial
SMILESO=CC(C=O)Oc1ccccc1
InChIInChI=1S/C9H8O3/c10-6-9(7-11)12-8-4-2-1-3-5-8/h1-7,9H
InChIKeyUZJYPVJTBGAXFJ-UHFFFAOYSA-N
XLogP0.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-2-phenoxyacetaldehyde
CID 173336659
propan-2-yl formate;propan-2-yloxybenzene
CID 175545424
1,3-dioxopropan-2-yl 2-phenoxydecanoate
CID 141224781
2-phenoxyundecanal
CID 57130450
amino(1-phenoxyprop-2-enyl)azanium
CID 173197898
1-phenoxyethanesulfonyl chloride
CID 18351740
λ2-plumbane;phenyl formate
CID 174910364
(3-phenoxy-3-phenylprop-1-enyl) formate
CID 57042245
3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal
CID 88704741
diphenoxymethylsulfonylphosphane
CID 175034899
1-phenoxyprop-2-enylbenzene
CID 11735962
1-chloroprop-2-enoxybenzene
CID 23328786

Frequently Asked Questions

What is the IUPAC name of 2-phenoxypropanedial?
The IUPAC name of 2-phenoxypropanedial (CID 54237008) is 2-phenoxypropanedial.
What is the SMILES notation for 2-phenoxypropanedial?
The canonical SMILES for 2-phenoxypropanedial is O=CC(C=O)Oc1ccccc1.
What is the InChIKey of 2-phenoxypropanedial?
The InChIKey is UZJYPVJTBGAXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-6-9(7-11)12-8-4-2-1-3-5-8/h1-7,9H.
What are the key properties of 2-phenoxypropanedial?
2-phenoxypropanedial has a molecular weight of 164.16 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxypropanedial is sourced from PubChem (CID 54237008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).