(1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate

C12H16O4 — CID 538909

IUPAC(1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1C2(C)CC(C(=O)C2=O)C1(C)C
InChIInChI=1S/C12H16O4/c1-6(13)16-10-11(2,3)7-5-12(10,4)9(15)8(7)14/h7,10H,5H2,1-4H3
InChIKeyAKHCRRQDPVZDEV-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.12
Rot. Bonds1

About (1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate

(1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate (PubChem CID 538909) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate.

Molecular Properties

Compound Name(1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate
PubChem CID538909
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1C2(C)CC(C(=O)C2=O)C1(C)C
InChIInChI=1S/C12H16O4/c1-6(13)16-10-11(2,3)7-5-12(10,4)9(15)8(7)14/h7,10H,5H2,1-4H3
InChIKeyAKHCRRQDPVZDEV-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-Ketobornyl acetate
CID 281960
(1S,2R,4S)-1,7,7-Trimethyl-5-oxobicyclo[2.2.1]heptan-2-yl acetate
CID 21140232
Acetoxy camphor
CID 12779011
2-Fluoroethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 88559899
1,7,7-Trimethyl-5,6-dioxobicyclo[2.2.1]hept-2-yl acetate
CID 377216
Bicyclo-2.2.1-heptane-2,3-dione,6-(acetyloxy)
CID 68625947
[(1S,2S,4S)-1,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
CID 42150261
[(1S,2S,4R)-1,7,7-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl] acetate
CID 118055545
(1,7,7-Trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylpropanoate
CID 91017052
propan-2-yl (2R)-2-acetyl-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-5-oxopentanoate
CID 102576304
4-Acetylisobornyl acetate
CID 129752424
Methyl 3-hydroxy-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 132551546

Frequently Asked Questions

What is the IUPAC name of (1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate?
The IUPAC name of (1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate (CID 538909) is (1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate.
What is the SMILES notation for (1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate?
The canonical SMILES for (1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate is CC(=O)OC1C2(C)CC(C(=O)C2=O)C1(C)C.
What is the InChIKey of (1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate?
The InChIKey is AKHCRRQDPVZDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-6(13)16-10-11(2,3)7-5-12(10,4)9(15)8(7)14/h7,10H,5H2,1-4H3.
What are the key properties of (1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate?
(1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate has a molecular weight of 224.26 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethyl-5,6-dioxo-2-bicyclo[2.2.1]heptanyl) acetate is sourced from PubChem (CID 538909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).