methyl bicyclo[2.2.2]octane-2-carboxylate

C20H32O4 — CID 159345583

IUPACmethyl bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1CC2CCC1CC2.COC(=O)C1CC2CCC1CC2
InChIInChI=1S/2C10H16O2/c2*1-12-10(11)9-6-7-2-4-8(9)5-3-7/h2*7-9H,2-6H2,1H3
InChIKeyLGRKGEDHMYQQQI-UHFFFAOYSA-N
MW336.47 g/mol
LogP3.97
Rot. Bonds2

About methyl bicyclo[2.2.2]octane-2-carboxylate

methyl bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 159345583) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is methyl bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl bicyclo[2.2.2]octane-2-carboxylate
PubChem CID159345583
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namemethyl bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1CC2CCC1CC2.COC(=O)C1CC2CCC1CC2
InChIInChI=1S/2C10H16O2/c2*1-12-10(11)9-6-7-2-4-8(9)5-3-7/h2*7-9H,2-6H2,1H3
InChIKeyLGRKGEDHMYQQQI-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl 4-methylbicyclo[3.3.2]decane-2-carboxylate
CID 143331432
methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 2775644
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
2-methoxycarbonylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 564809
1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione
CID 127006463
methyl (1R,2R,4S,6R)-6-hydroxybicyclo[2.2.1]heptane-2-carboxylate
CID 99564434
calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate)
CID 140572510
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90923052

Frequently Asked Questions

What is the IUPAC name of methyl bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl bicyclo[2.2.2]octane-2-carboxylate (CID 159345583) is methyl bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1CC2CCC1CC2.COC(=O)C1CC2CCC1CC2.
What is the InChIKey of methyl bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is LGRKGEDHMYQQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16O2/c2*1-12-10(11)9-6-7-2-4-8(9)5-3-7/h2*7-9H,2-6H2,1H3.
What are the key properties of methyl bicyclo[2.2.2]octane-2-carboxylate?
methyl bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 336.47 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 159345583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).