2,4,4-trimethyl-3-phenyloxolane

C13H18O — CID 78139308

IUPAC2,4,4-trimethyl-3-phenyloxolane
SMILESCC1OCC(C)(C)C1c1ccccc1
InChIInChI=1S/C13H18O/c1-10-12(13(2,3)9-14-10)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3
InChIKeyXVJFDSIWXSXELT-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.22
Rot. Bonds1

About 2,4,4-trimethyl-3-phenyloxolane

2,4,4-trimethyl-3-phenyloxolane (PubChem CID 78139308) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-phenyloxolane.

Molecular Properties

Compound Name2,4,4-trimethyl-3-phenyloxolane
PubChem CID78139308
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name2,4,4-trimethyl-3-phenyloxolane
SMILESCC1OCC(C)(C)C1c1ccccc1
InChIInChI=1S/C13H18O/c1-10-12(13(2,3)9-14-10)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3
InChIKeyXVJFDSIWXSXELT-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-phenyloxolane?
The IUPAC name of 2,4,4-trimethyl-3-phenyloxolane (CID 78139308) is 2,4,4-trimethyl-3-phenyloxolane.
What is the SMILES notation for 2,4,4-trimethyl-3-phenyloxolane?
The canonical SMILES for 2,4,4-trimethyl-3-phenyloxolane is CC1OCC(C)(C)C1c1ccccc1.
What is the InChIKey of 2,4,4-trimethyl-3-phenyloxolane?
The InChIKey is XVJFDSIWXSXELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-10-12(13(2,3)9-14-10)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-3-phenyloxolane?
2,4,4-trimethyl-3-phenyloxolane has a molecular weight of 190.29 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-phenyloxolane is sourced from PubChem (CID 78139308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).