1-butyl-7-oxabicyclo[2.2.1]hept-2-ene

C10H16O — CID 150073624

IUPAC1-butyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCCCC12C=CC(CC1)O2
InChIInChI=1S/C10H16O/c1-2-3-6-10-7-4-9(11-10)5-8-10/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyDPUIKPJVOQGZNP-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.66
Rot. Bonds3

About 1-butyl-7-oxabicyclo[2.2.1]hept-2-ene

1-butyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 150073624) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-butyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-butyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID150073624
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name1-butyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCCCC12C=CC(CC1)O2
InChIInChI=1S/C10H16O/c1-2-3-6-10-7-4-9(11-10)5-8-10/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyDPUIKPJVOQGZNP-UHFFFAOYSA-N
XLogP2.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-butyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 150073624) is 1-butyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-butyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-butyl-7-oxabicyclo[2.2.1]hept-2-ene is CCCCC12C=CC(CC1)O2.
What is the InChIKey of 1-butyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is DPUIKPJVOQGZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-2-3-6-10-7-4-9(11-10)5-8-10/h4,7,9H,2-3,5-6,8H2,1H3.
What are the key properties of 1-butyl-7-oxabicyclo[2.2.1]hept-2-ene?
1-butyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 152.24 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 150073624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).