2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane

C15H22O — CID 5363734

IUPAC2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane
SMILESC=C(C)/C=C/C12OC1(C)C(=C)CCC2(C)C
InChIInChI=1S/C15H22O/c1-11(2)7-10-15-13(4,5)9-8-12(3)14(15,6)16-15/h7,10H,1,3,8-9H2,2,4-6H3/b10-7+
InChIKeyNBAVJXUTIGWFOQ-JXMROGBWSA-N
MW218.34 g/mol
LogP4.02
Rot. Bonds2

About 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane

2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane (PubChem CID 5363734) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane
PubChem CID5363734
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane
SMILESC=C(C)/C=C/C12OC1(C)C(=C)CCC2(C)C
InChIInChI=1S/C15H22O/c1-11(2)7-10-15-13(4,5)9-8-12(3)14(15,6)16-15/h7,10H,1,3,8-9H2,2,4-6H3/b10-7+
InChIKeyNBAVJXUTIGWFOQ-JXMROGBWSA-N
XLogP4.02
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane (CID 5363734) is 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane is C=C(C)/C=C/C12OC1(C)C(=C)CCC2(C)C.
What is the InChIKey of 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane?
The InChIKey is NBAVJXUTIGWFOQ-JXMROGBWSA-N. The full InChI is InChI=1S/C15H22O/c1-11(2)7-10-15-13(4,5)9-8-12(3)14(15,6)16-15/h7,10H,1,3,8-9H2,2,4-6H3/b10-7+.
What are the key properties of 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane?
2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane has a molecular weight of 218.34 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-1-[(1E)-3-methylbuta-1,3-dienyl]-5-methylidene-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 5363734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).