ethane;3-oxatricyclo[3.2.1.02,4]octane

C9H16O — CID 91025557

IUPACethane;3-oxatricyclo[3.2.1.02,4]octane
SMILESC1CC2CC1C1OC21.CC
InChIInChI=1S/C7H10O.C2H6/c1-2-5-3-4(1)6-7(5)8-6;1-2/h4-7H,1-3H2;1-2H3
InChIKeyYHXPXMDBEHRMSP-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.21
Rot. Bonds

About ethane;3-oxatricyclo[3.2.1.02,4]octane

ethane;3-oxatricyclo[3.2.1.02,4]octane (PubChem CID 91025557) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is ethane;3-oxatricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Nameethane;3-oxatricyclo[3.2.1.02,4]octane
PubChem CID91025557
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Nameethane;3-oxatricyclo[3.2.1.02,4]octane
SMILESC1CC2CC1C1OC21.CC
InChIInChI=1S/C7H10O.C2H6/c1-2-5-3-4(1)6-7(5)8-6;1-2/h4-7H,1-3H2;1-2H3
InChIKeyYHXPXMDBEHRMSP-UHFFFAOYSA-N
XLogP2.21
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.21
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 ethane;3-oxatricyclo[3.2.1.02,4]octane?
The IUPAC name of ethane;3-oxatricyclo[3.2.1.02,4]octane (CID 91025557) is ethane;3-oxatricyclo[3.2.1.02,4]octane.
What is the SMILES notation for ethane;3-oxatricyclo[3.2.1.02,4]octane?
The canonical SMILES for ethane;3-oxatricyclo[3.2.1.02,4]octane is C1CC2CC1C1OC21.CC.
What is the InChIKey of ethane;3-oxatricyclo[3.2.1.02,4]octane?
The InChIKey is YHXPXMDBEHRMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O.C2H6/c1-2-5-3-4(1)6-7(5)8-6;1-2/h4-7H,1-3H2;1-2H3.
What are the key properties of ethane;3-oxatricyclo[3.2.1.02,4]octane?
ethane;3-oxatricyclo[3.2.1.02,4]octane has a molecular weight of 140.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-oxatricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 91025557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).