2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate

C13H18O4 — CID 11064447

IUPAC2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate
SMILESCC(=O)OCC[C@]12CC[C@H](C(=O)C1=O)C2(C)C
InChIInChI=1S/C13H18O4/c1-8(14)17-7-6-13-5-4-9(12(13,2)3)10(15)11(13)16/h9H,4-7H2,1-3H3/t9-,13-/m1/s1
InChIKeyCGWBNKRPZYZMBE-NOZJJQNGSA-N
MW238.28 g/mol
LogP1.51
Rot. Bonds3

About 2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate

2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate (PubChem CID 11064447) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate.

Molecular Properties

Compound Name2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate
PubChem CID11064447
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate
SMILESCC(=O)OCC[C@]12CC[C@H](C(=O)C1=O)C2(C)C
InChIInChI=1S/C13H18O4/c1-8(14)17-7-6-13-5-4-9(12(13,2)3)10(15)11(13)16/h9H,4-7H2,1-3H3/t9-,13-/m1/s1
InChIKeyCGWBNKRPZYZMBE-NOZJJQNGSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.51
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'}

Analyze 2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate with MolForge

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Related Compounds

(1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 129433758
1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 5240848
1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 5198403
2-(1-methylcyclopropyl)ethyl acetate
CID 126994402
(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
CID 22078949
[(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride
CID 98115781
(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate
CID 101352153
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169
2-(1-methylcyclohexyl)ethyl acetate
CID 70251628
2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate
CID 118437130
2,3-dihydroxypropyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 134561010
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate?
The IUPAC name of 2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate (CID 11064447) is 2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate.
What is the SMILES notation for 2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate?
The canonical SMILES for 2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate is CC(=O)OCC[C@]12CC[C@H](C(=O)C1=O)C2(C)C.
What is the InChIKey of 2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate?
The InChIKey is CGWBNKRPZYZMBE-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(14)17-7-6-13-5-4-9(12(13,2)3)10(15)11(13)16/h9H,4-7H2,1-3H3/t9-,13-/m1/s1.
What are the key properties of 2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate?
2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate has a molecular weight of 238.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate is sourced from PubChem (CID 11064447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).