oxane;oxolane;toluene

C21H36O3 — CID 70182101

IUPACoxane;oxolane;toluene
SMILESC1CCOC1.C1CCOCC1.C1CCOCC1.Cc1ccccc1
InChIInChI=1S/C7H8.2C5H10O.C4H8O/c1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1/h2-6H,1H3;2*1-5H2;1-4H2
InChIKeyUNYLWSUKZMZWOJ-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.17
Rot. Bonds

About oxane;oxolane;toluene

oxane;oxolane;toluene (PubChem CID 70182101) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is oxane;oxolane;toluene.

Molecular Properties

Compound Nameoxane;oxolane;toluene
PubChem CID70182101
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Nameoxane;oxolane;toluene
SMILESC1CCOC1.C1CCOCC1.C1CCOCC1.Cc1ccccc1
InChIInChI=1S/C7H8.2C5H10O.C4H8O/c1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1/h2-6H,1H3;2*1-5H2;1-4H2
InChIKeyUNYLWSUKZMZWOJ-UHFFFAOYSA-N
XLogP5.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxane;oxolane;toluene?
The IUPAC name of oxane;oxolane;toluene (CID 70182101) is oxane;oxolane;toluene.
What is the SMILES notation for oxane;oxolane;toluene?
The canonical SMILES for oxane;oxolane;toluene is C1CCOC1.C1CCOCC1.C1CCOCC1.Cc1ccccc1.
What is the InChIKey of oxane;oxolane;toluene?
The InChIKey is UNYLWSUKZMZWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.2C5H10O.C4H8O/c1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1/h2-6H,1H3;2*1-5H2;1-4H2.
What are the key properties of oxane;oxolane;toluene?
oxane;oxolane;toluene has a molecular weight of 336.52 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxane;oxolane;toluene is sourced from PubChem (CID 70182101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).