3-(1-phenylethyl)dioxolane

C11H14O2 — CID 19709455

IUPAC3-(1-phenylethyl)dioxolane
SMILESCC(c1ccccc1)C1CCOO1
InChIInChI=1S/C11H14O2/c1-9(11-7-8-12-13-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyMNHCSCGLLLMZCV-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.51
Rot. Bonds2

About 3-(1-phenylethyl)dioxolane

3-(1-phenylethyl)dioxolane (PubChem CID 19709455) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-(1-phenylethyl)dioxolane.

Molecular Properties

Compound Name3-(1-phenylethyl)dioxolane
PubChem CID19709455
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-(1-phenylethyl)dioxolane
SMILESCC(c1ccccc1)C1CCOO1
InChIInChI=1S/C11H14O2/c1-9(11-7-8-12-13-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyMNHCSCGLLLMZCV-UHFFFAOYSA-N
XLogP2.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1S)-1-phenylethyl]oxolane
CID 118374007
3-(1-phenylethyl)oxolane
CID 150323599
[(1S)-1-cyclopentylethyl]benzene
CID 102346711
1-cyclobutylethylbenzene
CID 22024745
(2S)-2-(1-phenylethyl)-3,4-dihydro-2H-pyran-4-ol
CID 15423628
(2R,4S)-2-benzhydryloxan-4-ol
CID 11565243
(2S)-2-[(1S)-2-methyl-1-phenylpropyl]oxolane
CID 118371657
(4R)-2-(1-phenylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 104946152
4-(1-phenylethyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 59323805
ethane;1-phenylethylbenzene
CID 164998811
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
cumene;ethane
CID 54306132

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethyl)dioxolane?
The IUPAC name of 3-(1-phenylethyl)dioxolane (CID 19709455) is 3-(1-phenylethyl)dioxolane.
What is the SMILES notation for 3-(1-phenylethyl)dioxolane?
The canonical SMILES for 3-(1-phenylethyl)dioxolane is CC(c1ccccc1)C1CCOO1.
What is the InChIKey of 3-(1-phenylethyl)dioxolane?
The InChIKey is MNHCSCGLLLMZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9(11-7-8-12-13-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 3-(1-phenylethyl)dioxolane?
3-(1-phenylethyl)dioxolane has a molecular weight of 178.23 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethyl)dioxolane is sourced from PubChem (CID 19709455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).