1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone

C13H14O — CID 57244245

IUPAC1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone
SMILESCC(=O)c1c2c(c(C)c3c1CC3)CC2
InChIInChI=1S/C13H14O/c1-7-9-3-5-11(9)13(8(2)14)12-6-4-10(7)12/h3-6H2,1-2H3
InChIKeyMCIYVMOZENQPKQ-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.39
Rot. Bonds1

About 1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone

1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone (PubChem CID 57244245) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone.

Molecular Properties

Compound Name1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone
PubChem CID57244245
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone
SMILESCC(=O)c1c2c(c(C)c3c1CC3)CC2
InChIInChI=1S/C13H14O/c1-7-9-3-5-11(9)13(8(2)14)12-6-4-10(7)12/h3-6H2,1-2H3
InChIKeyMCIYVMOZENQPKQ-UHFFFAOYSA-N
XLogP2.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone?
The IUPAC name of 1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone (CID 57244245) is 1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone.
What is the SMILES notation for 1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone?
The canonical SMILES for 1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone is CC(=O)c1c2c(c(C)c3c1CC3)CC2.
What is the InChIKey of 1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone?
The InChIKey is MCIYVMOZENQPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-7-9-3-5-11(9)13(8(2)14)12-6-4-10(7)12/h3-6H2,1-2H3.
What are the key properties of 1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone?
1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone has a molecular weight of 186.25 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-2-tricyclo[6.2.0.03,6]deca-1,3(6),7-trienyl)ethanone is sourced from PubChem (CID 57244245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).