methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate

C12H18O3 — CID 163320994

IUPACmethyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CC=O)(CC1)CC2
InChIInChI=1S/C12H18O3/c1-15-10(14)12-5-2-11(3-6-12,4-7-12)8-9-13/h9H,2-8H2,1H3
InChIKeyQTSYAUIZBAOKHC-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds3

About methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate

methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 163320994) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID163320994
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CC=O)(CC1)CC2
InChIInChI=1S/C12H18O3/c1-15-10(14)12-5-2-11(3-6-12,4-7-12)8-9-13/h9H,2-8H2,1H3
InChIKeyQTSYAUIZBAOKHC-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate
CID 135392728
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 4-(3-amino-2-oxopropyl)bicyclo[2.2.2]octane-1-carboxylate
CID 157474072
methyl 4-[(propan-2-ylamino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 156619989
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 143344855
methyl 4-(2-oxoethyl)oxane-4-carboxylate
CID 58468045
ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate
CID 142915931
methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate
CID 89033142
2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]acetaldehyde
CID 169273742
methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate
CID 12765155
methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate
CID 141090842

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate (CID 163320994) is methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CC=O)(CC1)CC2.
What is the InChIKey of methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is QTSYAUIZBAOKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-15-10(14)12-5-2-11(3-6-12,4-7-12)8-9-13/h9H,2-8H2,1H3.
What are the key properties of methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 163320994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).