3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one

C13H14O2 — CID 102312254

IUPAC3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESC=C(C)COc1cc(C)cc2c1C(=O)C2
InChIInChI=1S/C13H14O2/c1-8(2)7-15-12-5-9(3)4-10-6-11(14)13(10)12/h4-5H,1,6-7H2,2-3H3
InChIKeySXLCVOJEQFYCHT-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.69
Rot. Bonds3

About 3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one

3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one (PubChem CID 102312254) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
PubChem CID102312254
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESC=C(C)COc1cc(C)cc2c1C(=O)C2
InChIInChI=1S/C13H14O2/c1-8(2)7-15-12-5-9(3)4-10-6-11(14)13(10)12/h4-5H,1,6-7H2,2-3H3
InChIKeySXLCVOJEQFYCHT-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The IUPAC name of 3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one (CID 102312254) is 3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one.
What is the SMILES notation for 3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The canonical SMILES for 3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one is C=C(C)COc1cc(C)cc2c1C(=O)C2.
What is the InChIKey of 3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The InChIKey is SXLCVOJEQFYCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-8(2)7-15-12-5-9(3)4-10-6-11(14)13(10)12/h4-5H,1,6-7H2,2-3H3.
What are the key properties of 3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one has a molecular weight of 202.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylprop-2-enoxy)bicyclo[4.2.0]octa-1(6),2,4-trien-7-one is sourced from PubChem (CID 102312254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).