2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene

C9H12O — CID 139242831

IUPAC2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC(C)C1=CC=CC2OC12
InChIInChI=1S/C9H12O/c1-6(2)7-4-3-5-8-9(7)10-8/h3-6,8-9H,1-2H3
InChIKeyMTKGSGIYHJNWOL-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.91
Rot. Bonds1

About 2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene

2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 139242831) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID139242831
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC(C)C1=CC=CC2OC12
InChIInChI=1S/C9H12O/c1-6(2)7-4-3-5-8-9(7)10-8/h3-6,8-9H,1-2H3
InChIKeyMTKGSGIYHJNWOL-UHFFFAOYSA-N
XLogP1.91
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.91
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 2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 139242831) is 2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene is CC(C)C1=CC=CC2OC12.
What is the InChIKey of 2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is MTKGSGIYHJNWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-6(2)7-4-3-5-8-9(7)10-8/h3-6,8-9H,1-2H3.
What are the key properties of 2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 136.19 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 139242831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).