methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate

C10H14O4 — CID 155894926

IUPACmethyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
SMILESCOC(=O)C12CCC(C=O)(CC1)OC2
InChIInChI=1S/C10H14O4/c1-13-8(12)9-2-4-10(6-11,5-3-9)14-7-9/h6H,2-5,7H2,1H3
InChIKeyTWZDLUXMPODCOG-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.69
Rot. Bonds2

About methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate

methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate (PubChem CID 155894926) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
PubChem CID155894926
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
SMILESCOC(=O)C12CCC(C=O)(CC1)OC2
InChIInChI=1S/C10H14O4/c1-13-8(12)9-2-4-10(6-11,5-3-9)14-7-9/h6H,2-5,7H2,1H3
InChIKeyTWZDLUXMPODCOG-UHFFFAOYSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
(1-formyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid
CID 134229689
methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate
CID 135392728
dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate
CID 15656318
methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate
CID 163320994
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate
CID 12765155
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
methyl 5-carbamoylbicyclo[3.3.1]nonane-1-carboxylate
CID 727235
methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate
CID 143344855
methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate
CID 89033142
methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 163374181

Frequently Asked Questions

What is the IUPAC name of methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The IUPAC name of methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate (CID 155894926) is methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate.
What is the SMILES notation for methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The canonical SMILES for methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate is COC(=O)C12CCC(C=O)(CC1)OC2.
What is the InChIKey of methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The InChIKey is TWZDLUXMPODCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-8(12)9-2-4-10(6-11,5-3-9)14-7-9/h6H,2-5,7H2,1H3.
What are the key properties of methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate?
methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-formyl-2-oxabicyclo[2.2.2]octane-4-carboxylate is sourced from PubChem (CID 155894926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).