8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one

C15H20O2 — CID 162855616

IUPAC8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
SMILESC=C1C(=O)OC2C(=C)CCC3C(C)CCC1C23
InChIInChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h8,11-14H,2-7H2,1H3
InChIKeyIQBYVMJMIXKUFB-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.10
Rot. Bonds

About 8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one

8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one (PubChem CID 162855616) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one.

Molecular Properties

Compound Name8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
PubChem CID162855616
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
SMILESC=C1C(=O)OC2C(=C)CCC3C(C)CCC1C23
InChIInChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h8,11-14H,2-7H2,1H3
InChIKeyIQBYVMJMIXKUFB-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
The IUPAC name of 8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one (CID 162855616) is 8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one.
What is the SMILES notation for 8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
The canonical SMILES for 8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one is C=C1C(=O)OC2C(=C)CCC3C(C)CCC1C23.
What is the InChIKey of 8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
The InChIKey is IQBYVMJMIXKUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h8,11-14H,2-7H2,1H3.
What are the key properties of 8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one?
8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one has a molecular weight of 232.32 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one is sourced from PubChem (CID 162855616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).