(4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate

C12H18O3 — CID 21407126

IUPAC(4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate
SMILESCC(=O)OC1CC2C(=O)CC(C)CC12C
InChIInChI=1S/C12H18O3/c1-7-4-10(14)9-5-11(15-8(2)13)12(9,3)6-7/h7,9,11H,4-6H2,1-3H3
InChIKeyPKXAEDFULKARIF-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds1

About (4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate

(4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate (PubChem CID 21407126) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate.

Molecular Properties

Compound Name(4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate
PubChem CID21407126
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate
SMILESCC(=O)OC1CC2C(=O)CC(C)CC12C
InChIInChI=1S/C12H18O3/c1-7-4-10(14)9-5-11(15-8(2)13)12(9,3)6-7/h7,9,11H,4-6H2,1-3H3
InChIKeyPKXAEDFULKARIF-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate?
The IUPAC name of (4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate (CID 21407126) is (4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate.
What is the SMILES notation for (4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate?
The canonical SMILES for (4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate is CC(=O)OC1CC2C(=O)CC(C)CC12C.
What is the InChIKey of (4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate?
The InChIKey is PKXAEDFULKARIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-4-10(14)9-5-11(15-8(2)13)12(9,3)6-7/h7,9,11H,4-6H2,1-3H3.
What are the key properties of (4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate?
(4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate has a molecular weight of 210.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethyl-2-oxo-7-bicyclo[4.2.0]octanyl) acetate is sourced from PubChem (CID 21407126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).