ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane

C13H26O2 — CID 158159341

IUPACethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane
SMILESC1CCC2OC2C1.CC.CCC1OC1C
InChIInChI=1S/C6H10O.C5H10O.C2H6/c1-2-4-6-5(3-1)7-6;1-3-5-4(2)6-5;1-2/h5-6H,1-4H2;4-5H,3H2,1-2H3;1-2H3
InChIKeyFWBSBRLDBGRFDS-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.54
Rot. Bonds1

About ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane

ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane (PubChem CID 158159341) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Nameethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane
PubChem CID158159341
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nameethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane
SMILESC1CCC2OC2C1.CC.CCC1OC1C
InChIInChI=1S/C6H10O.C5H10O.C2H6/c1-2-4-6-5(3-1)7-6;1-3-5-4(2)6-5;1-2/h5-6H,1-4H2;4-5H,3H2,1-2H3;1-2H3
InChIKeyFWBSBRLDBGRFDS-UHFFFAOYSA-N
XLogP3.54
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane?
The IUPAC name of ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane (CID 158159341) is ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane is C1CCC2OC2C1.CC.CCC1OC1C.
What is the InChIKey of ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane?
The InChIKey is FWBSBRLDBGRFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C5H10O.C2H6/c1-2-4-6-5(3-1)7-6;1-3-5-4(2)6-5;1-2/h5-6H,1-4H2;4-5H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane?
ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane has a molecular weight of 214.35 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 158159341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).