dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate

C56H86ClNO19 — CID 158002762

About dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate

dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate (PubChem CID 158002762) has the molecular formula C56H86ClNO19 and a molecular weight of 1112.74 g/mol. Its IUPAC name is dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 158002762
• Molecular Formula: C56H86ClNO19
• Molecular Weight: 1112.74 g/mol
• Exact Mass: 1111.55
• IUPAC Name: dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
• SMILES: COC(=O)C12CCC(C(=O)O)(CC1)CC2.COC(=O)C12CCC(C(=O)OC)(CC1)CC2.COC(=O)C12CCC(C(N)=O)(CC1)CC2.COC(=O)C1CCC(C(=O)OC)CC1.COC(=O)C1CCC(CCCl)(C(=O)OC)CC1
• InChI: InChI=1S/C12H19ClO4.C12H18O4.C11H17NO3.C11H16O4.C10H16O4/c1-16-10(14)9-3-5-12(6-4-9,7-8-13)11(15)17-2;1-15-9(13)11-3-6-12(7-4-11,8-5-11)10(14)16-2;2*1-15-9(14)11-5-2-10(3-6-11,4-7-11)8(12)13;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h9H,3-8H2,1-2H3;3-8H2,1-2H3;2-7H2,1H3,(H2,12,13);2-7H2,1H3,(H,12,13);7-8H,3-6H2,1-2H3
• InChIKey: FDXUNBYEUHAGFS-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 290.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.74
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate (CID 158002762) is dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(C(=O)O)(CC1)CC2.COC(=O)C12CCC(C(=O)OC)(CC1)CC2.COC(=O)C12CCC(C(N)=O)(CC1)CC2.COC(=O)C1CCC(C(=O)OC)CC1.COC(=O)C1CCC(CCCl)(C(=O)OC)CC1.

What is the InChIKey of dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is FDXUNBYEUHAGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO4.C12H18O4.C11H17NO3.C11H16O4.C10H16O4/c1-16-10(14)9-3-5-12(6-4-9,7-8-13)11(15)17-2;1-15-9(13)11-3-6-12(7-4-11,8-5-11)10(14)16-2;2*1-15-9(14)11-5-2-10(3-6-11,4-7-11)8(12)13;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h9H,3-8H2,1-2H3;3-8H2,1-2H3;2-7H2,1H3,(H2,12,13);2-7H2,1H3,(H,12,13);7-8H,3-6H2,1-2H3.

What are the key properties of dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate?

dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 1112.74 g/mol, XLogP of 7.52, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;dimethyl 1-(2-chloroethyl)cyclohexane-1,4-dicarboxylate;dimethyl cyclohexane-1,4-dicarboxylate;4-methoxycarbonylbicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 158002762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).