1-propyl-5-oxabicyclo[2.1.1]hexane

C8H14O — CID 163865602

IUPAC1-propyl-5-oxabicyclo[2.1.1]hexane
SMILESCCCC12CCC(C1)O2
InChIInChI=1S/C8H14O/c1-2-4-8-5-3-7(6-8)9-8/h7H,2-6H2,1H3
InChIKeyPGISIGHITXVQIA-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.11
Rot. Bonds2

About 1-propyl-5-oxabicyclo[2.1.1]hexane

1-propyl-5-oxabicyclo[2.1.1]hexane (PubChem CID 163865602) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 1-propyl-5-oxabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-propyl-5-oxabicyclo[2.1.1]hexane
PubChem CID163865602
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name1-propyl-5-oxabicyclo[2.1.1]hexane
SMILESCCCC12CCC(C1)O2
InChIInChI=1S/C8H14O/c1-2-4-8-5-3-7(6-8)9-8/h7H,2-6H2,1H3
InChIKeyPGISIGHITXVQIA-UHFFFAOYSA-N
XLogP2.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-5-oxabicyclo[2.1.1]hexane?
The IUPAC name of 1-propyl-5-oxabicyclo[2.1.1]hexane (CID 163865602) is 1-propyl-5-oxabicyclo[2.1.1]hexane.
What is the SMILES notation for 1-propyl-5-oxabicyclo[2.1.1]hexane?
The canonical SMILES for 1-propyl-5-oxabicyclo[2.1.1]hexane is CCCC12CCC(C1)O2.
What is the InChIKey of 1-propyl-5-oxabicyclo[2.1.1]hexane?
The InChIKey is PGISIGHITXVQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-2-4-8-5-3-7(6-8)9-8/h7H,2-6H2,1H3.
What are the key properties of 1-propyl-5-oxabicyclo[2.1.1]hexane?
1-propyl-5-oxabicyclo[2.1.1]hexane has a molecular weight of 126.20 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-5-oxabicyclo[2.1.1]hexane is sourced from PubChem (CID 163865602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).