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

C17H26O3 — CID 134962529

IUPACmethyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(C(=O)C3CCCCC3)(CC1)CC2
InChIInChI=1S/C17H26O3/c1-20-15(19)17-10-7-16(8-11-17,9-12-17)14(18)13-5-3-2-4-6-13/h13H,2-12H2,1H3
InChIKeyZUPJNJYOTYQACV-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.65
Rot. Bonds3

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

methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 134962529) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID134962529
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(C(=O)C3CCCCC3)(CC1)CC2
InChIInChI=1S/C17H26O3/c1-20-15(19)17-10-7-16(8-11-17,9-12-17)14(18)13-5-3-2-4-6-13/h13H,2-12H2,1H3
InChIKeyZUPJNJYOTYQACV-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(cyclohexanecarbonyl)cyclopentane-1-carboxylate
CID 86032641
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
cycloheptyl-(1-methylcyclopropyl)methanone
CID 82931087
dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848
methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 143344855
ethane;methyl cyclohexanecarboxylate
CID 90871014
methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate
CID 89033142
cyclohexyl-(1-hydroxy-2,3-dimethylcyclohexyl)methanone
CID 175856692
methyl 1-(cyclohexylamino)cyclohexane-1-carboxylate
CID 54892504
cyclobutyl-(1-methoxycyclobutyl)methanone
CID 116706787
methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate
CID 12765155

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate (CID 134962529) is methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(C(=O)C3CCCCC3)(CC1)CC2.
What is the InChIKey of methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is ZUPJNJYOTYQACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-20-15(19)17-10-7-16(8-11-17,9-12-17)14(18)13-5-3-2-4-6-13/h13H,2-12H2,1H3.
What are the key properties of methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 134962529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).