1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene

C9H14O — CID 45120436

IUPAC1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene
SMILESCC(C)C12CC=CCC1O2
InChIInChI=1S/C9H14O/c1-7(2)9-6-4-3-5-8(9)10-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLEPXEGAKSCQGJZ-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.13
Rot. Bonds1

About 1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene

1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene (PubChem CID 45120436) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene
PubChem CID45120436
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene
SMILESCC(C)C12CC=CCC1O2
InChIInChI=1S/C9H14O/c1-7(2)9-6-4-3-5-8(9)10-9/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLEPXEGAKSCQGJZ-UHFFFAOYSA-N
XLogP2.13
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene?
The IUPAC name of 1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene (CID 45120436) is 1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for 1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for 1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene is CC(C)C12CC=CCC1O2.
What is the InChIKey of 1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene?
The InChIKey is LEPXEGAKSCQGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7(2)9-6-4-3-5-8(9)10-9/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene?
1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene has a molecular weight of 138.21 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-7-oxabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 45120436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).