benzene;ethane;2-methyloxirane

C11H18O — CID 91562382

IUPACbenzene;ethane;2-methyloxirane
SMILESCC.CC1CO1.c1ccccc1
InChIInChI=1S/C6H6.C3H6O.C2H6/c1-2-4-6-5-3-1;1-3-2-4-3;1-2/h1-6H;3H,2H2,1H3;1-2H3
InChIKeyDCHJFWXOAQEYJG-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.12
Rot. Bonds

About benzene;ethane;2-methyloxirane

benzene;ethane;2-methyloxirane (PubChem CID 91562382) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is benzene;ethane;2-methyloxirane.

Molecular Properties

Compound Namebenzene;ethane;2-methyloxirane
PubChem CID91562382
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Namebenzene;ethane;2-methyloxirane
SMILESCC.CC1CO1.c1ccccc1
InChIInChI=1S/C6H6.C3H6O.C2H6/c1-2-4-6-5-3-1;1-3-2-4-3;1-2/h1-6H;3H,2H2,1H3;1-2H3
InChIKeyDCHJFWXOAQEYJG-UHFFFAOYSA-N
XLogP3.12
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;2-methyloxirane?
The IUPAC name of benzene;ethane;2-methyloxirane (CID 91562382) is benzene;ethane;2-methyloxirane.
What is the SMILES notation for benzene;ethane;2-methyloxirane?
The canonical SMILES for benzene;ethane;2-methyloxirane is CC.CC1CO1.c1ccccc1.
What is the InChIKey of benzene;ethane;2-methyloxirane?
The InChIKey is DCHJFWXOAQEYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H6O.C2H6/c1-2-4-6-5-3-1;1-3-2-4-3;1-2/h1-6H;3H,2H2,1H3;1-2H3.
What are the key properties of benzene;ethane;2-methyloxirane?
benzene;ethane;2-methyloxirane has a molecular weight of 166.26 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;2-methyloxirane is sourced from PubChem (CID 91562382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).