[(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate

C11H16O3 — CID 90662275

IUPAC[(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)[C@@H](C)C[C@H]1C
InChIInChI=1S/C11H16O3/c1-7-6-8(2)11(14-9(3)12)5-4-10(7)13/h4-5,7-8,11H,6H2,1-3H3/t7-,8+,11-/m0/s1
InChIKeyFJGQPWPVHHSYPI-RNSXUZJQSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds1

About [(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate

[(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate (PubChem CID 90662275) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate
PubChem CID90662275
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)[C@@H](C)C[C@H]1C
InChIInChI=1S/C11H16O3/c1-7-6-8(2)11(14-9(3)12)5-4-10(7)13/h4-5,7-8,11H,6H2,1-3H3/t7-,8+,11-/m0/s1
InChIKeyFJGQPWPVHHSYPI-RNSXUZJQSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate (CID 90662275) is [(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate is CC(=O)O[C@H]1C=CC(=O)[C@@H](C)C[C@H]1C.
What is the InChIKey of [(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate?
The InChIKey is FJGQPWPVHHSYPI-RNSXUZJQSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-6-8(2)11(14-9(3)12)5-4-10(7)13/h4-5,7-8,11H,6H2,1-3H3/t7-,8+,11-/m0/s1.
What are the key properties of [(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate?
[(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,7R)-5,7-dimethyl-4-oxocyclohept-2-en-1-yl] acetate is sourced from PubChem (CID 90662275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).