4-methyl-2-phenyloxane

C12H16O — CID 3024003

IUPAC4-methyl-2-phenyloxane
SMILESCC1CCOC(c2ccccc2)C1
InChIInChI=1S/C12H16O/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyGDAVABNCFOTAOD-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.17
Rot. Bonds1

About 4-methyl-2-phenyloxane

4-methyl-2-phenyloxane (PubChem CID 3024003) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-methyl-2-phenyloxane.

Molecular Properties

Compound Name4-methyl-2-phenyloxane
PubChem CID3024003
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name4-methyl-2-phenyloxane
SMILESCC1CCOC(c2ccccc2)C1
InChIInChI=1S/C12H16O/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyGDAVABNCFOTAOD-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyloxane?
The IUPAC name of 4-methyl-2-phenyloxane (CID 3024003) is 4-methyl-2-phenyloxane.
What is the SMILES notation for 4-methyl-2-phenyloxane?
The canonical SMILES for 4-methyl-2-phenyloxane is CC1CCOC(c2ccccc2)C1.
What is the InChIKey of 4-methyl-2-phenyloxane?
The InChIKey is GDAVABNCFOTAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 4-methyl-2-phenyloxane?
4-methyl-2-phenyloxane has a molecular weight of 176.26 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyloxane is sourced from PubChem (CID 3024003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).