ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane

C29H44O2 — CID 91325864

About ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane

ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 91325864) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

• Compound Name: ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane
• PubChem CID: 91325864
• Molecular Formula: C29H44O2
• Molecular Weight: 424.67 g/mol
• Exact Mass: 424.33
• IUPAC Name: ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane
• SMILES: C1CC2CC1C1C3CCC(C3)C21.CCOC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21
• InChI: InChI=1S/C17H26O2.C12H18/c1-4-19-17(18)14-6-10-5-13(14)16-12-7-11(15(10)16)8(2)9(12)3;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11/h8-16H,4-7H2,1-3H3;7-12H,1-6H2
• InChIKey: LPGMQWSQRJDBKY-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.67
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane?

The IUPAC name of ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane (CID 91325864) is ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane.

What is the SMILES notation for ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane?

The canonical SMILES for ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane is C1CC2CC1C1C3CCC(C3)C21.CCOC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21.

What is the InChIKey of ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane?

The InChIKey is LPGMQWSQRJDBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2.C12H18/c1-4-19-17(18)14-6-10-5-13(14)16-12-7-11(15(10)16)8(2)9(12)3;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11/h8-16H,4-7H2,1-3H3;7-12H,1-6H2.

What are the key properties of ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane?

ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 424.67 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 91325864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).