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

C13H20O3 — CID 143344855

IUPACmethyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESC=C(OC)C12CCC(C(=O)OC)(CC1)CC2
InChIInChI=1S/C13H20O3/c1-10(15-2)12-4-7-13(8-5-12,9-6-12)11(14)16-3/h1,4-9H2,2-3H3
InChIKeyPEVFWQVKZRQLBT-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.66
Rot. Bonds3

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

methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 143344855) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID143344855
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESC=C(OC)C12CCC(C(=O)OC)(CC1)CC2
InChIInChI=1S/C13H20O3/c1-10(15-2)12-4-7-13(8-5-12,9-6-12)11(14)16-3/h1,4-9H2,2-3H3
InChIKeyPEVFWQVKZRQLBT-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
1-ethyl-4-(1-methoxyethenyl)bicyclo[2.2.2]octane
CID 143344494
methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate
CID 89033142
methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate
CID 12765155
methyl 4-(2-oxoethyl)bicyclo[2.2.2]octane-1-carboxylate
CID 163320994
methyl 4-(cyclohexanecarbonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 134962529
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
ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate
CID 142915931
methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate
CID 154682826
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-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate (CID 143344855) is methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate is C=C(OC)C12CCC(C(=O)OC)(CC1)CC2.
What is the InChIKey of methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is PEVFWQVKZRQLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(15-2)12-4-7-13(8-5-12,9-6-12)11(14)16-3/h1,4-9H2,2-3H3.
What are the key properties of methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methoxyethenyl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 143344855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).