dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane

C14H24O4 — CID 144500244

IUPACdimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
SMILESCC.COC(=O)C12CCC(C(=O)OC)(CC1)CC2
InChIInChI=1S/C12H18O4.C2H6/c1-15-9(13)11-3-6-12(7-4-11,8-5-11)10(14)16-2;1-2/h3-8H2,1-2H3;1-2H3
InChIKeyOVOHVLUPYPEYPQ-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.70
Rot. Bonds2

About dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane

dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane (PubChem CID 144500244) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane.

Molecular Properties

Compound Namedimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
PubChem CID144500244
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
SMILESCC.COC(=O)C12CCC(C(=O)OC)(CC1)CC2
InChIInChI=1S/C12H18O4.C2H6/c1-15-9(13)11-3-6-12(7-4-11,8-5-11)10(14)16-2;1-2/h3-8H2,1-2H3;1-2H3
InChIKeyOVOHVLUPYPEYPQ-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate
CID 89033142
methyl 4-acetyloxybicyclo[2.2.2]octane-1-carboxylate
CID 12765155
ethane;1-methoxypropane;methyl 4-methylbicyclo[2.2.2]octane-1-carboxylate
CID 142915931
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
methyl 4-(4,4-difluoro-3-oxopentanoyl)bicyclo[2.2.2]octane-1-carboxylate
CID 154682826
ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate
CID 145402428
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178

Frequently Asked Questions

What is the IUPAC name of dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane?
The IUPAC name of dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane (CID 144500244) is dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane.
What is the SMILES notation for dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane?
The canonical SMILES for dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane is CC.COC(=O)C12CCC(C(=O)OC)(CC1)CC2.
What is the InChIKey of dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane?
The InChIKey is OVOHVLUPYPEYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C2H6/c1-15-9(13)11-3-6-12(7-4-11,8-5-11)10(14)16-2;1-2/h3-8H2,1-2H3;1-2H3.
What are the key properties of dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane?
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane has a molecular weight of 256.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane is sourced from PubChem (CID 144500244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).