6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene

C12H20O — CID 564663

IUPAC6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCC1=CCC2COC(C(C)C)C1C2
InChIInChI=1S/C12H20O/c1-8(2)12-11-6-10(7-13-12)5-4-9(11)3/h4,8,10-12H,5-7H2,1-3H3
InChIKeyZHCWTUUWRMGFHD-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.01
Rot. Bonds1

About 6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene

6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene (PubChem CID 564663) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene
PubChem CID564663
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCC1=CCC2COC(C(C)C)C1C2
InChIInChI=1S/C12H20O/c1-8(2)12-11-6-10(7-13-12)5-4-9(11)3/h4,8,10-12H,5-7H2,1-3H3
InChIKeyZHCWTUUWRMGFHD-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.01
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 6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene?
The IUPAC name of 6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene (CID 564663) is 6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene is CC1=CCC2COC(C(C)C)C1C2.
What is the InChIKey of 6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene?
The InChIKey is ZHCWTUUWRMGFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-8(2)12-11-6-10(7-13-12)5-4-9(11)3/h4,8,10-12H,5-7H2,1-3H3.
What are the key properties of 6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene?
6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene has a molecular weight of 180.29 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 564663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).