1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone

C13H16O3 — CID 135053419

IUPAC1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CCC2OCCO2)cc1
InChIInChI=1S/C13H16O3/c1-10(14)12-5-2-11(3-6-12)4-7-13-15-8-9-16-13/h2-3,5-6,13H,4,7-9H2,1H3
InChIKeyGVNYEUJBALLUBP-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.19
Rot. Bonds4

About 1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone

1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone (PubChem CID 135053419) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone
PubChem CID135053419
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CCC2OCCO2)cc1
InChIInChI=1S/C13H16O3/c1-10(14)12-5-2-11(3-6-12)4-7-13-15-8-9-16-13/h2-3,5-6,13H,4,7-9H2,1H3
InChIKeyGVNYEUJBALLUBP-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone (CID 135053419) is 1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone is CC(=O)c1ccc(CCC2OCCO2)cc1.
What is the InChIKey of 1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone?
The InChIKey is GVNYEUJBALLUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(14)12-5-2-11(3-6-12)4-7-13-15-8-9-16-13/h2-3,5-6,13H,4,7-9H2,1H3.
What are the key properties of 1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone?
1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone has a molecular weight of 220.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,3-dioxolan-2-yl)ethyl]phenyl]ethanone is sourced from PubChem (CID 135053419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).