6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene

C12H18O — CID 139337753

IUPAC6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene
SMILESCC(C)C1c2cocc2C1C(C)C
InChIInChI=1S/C12H18O/c1-7(2)11-9-5-13-6-10(9)12(11)8(3)4/h5-8,11-12H,1-4H3
InChIKeyMFOCDXPHBWMFMB-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.77
Rot. Bonds2

About 6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene

6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene (PubChem CID 139337753) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene.

Molecular Properties

Compound Name6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene
PubChem CID139337753
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene
SMILESCC(C)C1c2cocc2C1C(C)C
InChIInChI=1S/C12H18O/c1-7(2)11-9-5-13-6-10(9)12(11)8(3)4/h5-8,11-12H,1-4H3
InChIKeyMFOCDXPHBWMFMB-UHFFFAOYSA-N
XLogP3.77
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene?
The IUPAC name of 6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene (CID 139337753) is 6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene.
What is the SMILES notation for 6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene?
The canonical SMILES for 6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene is CC(C)C1c2cocc2C1C(C)C.
What is the InChIKey of 6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene?
The InChIKey is MFOCDXPHBWMFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-7(2)11-9-5-13-6-10(9)12(11)8(3)4/h5-8,11-12H,1-4H3.
What are the key properties of 6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene?
6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene has a molecular weight of 178.27 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-di(propan-2-yl)-3-oxabicyclo[3.2.0]hepta-1,4-diene is sourced from PubChem (CID 139337753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).