cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C21H32O2 — CID 20771668

IUPACcyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC4CCCCC4)C(C3)C21
InChIInChI=1S/C21H32O2/c1-11-12(2)16-10-15(11)19-13-8-17(20(16)19)18(9-13)21(22)23-14-6-4-3-5-7-14/h11-20H,3-10H2,1-2H3
InChIKeyRVZLLBCCXPMBSU-UHFFFAOYSA-N
MW316.49 g/mol
LogP4.67
Rot. Bonds2

About cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 20771668) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Namecyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID20771668
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Namecyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC4CCCCC4)C(C3)C21
InChIInChI=1S/C21H32O2/c1-11-12(2)16-10-15(11)19-13-8-17(20(16)19)18(9-13)21(22)23-14-6-4-3-5-7-14/h11-20H,3-10H2,1-2H3
InChIKeyRVZLLBCCXPMBSU-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 20771668) is cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C(=O)OC4CCCCC4)C(C3)C21.
What is the InChIKey of cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is RVZLLBCCXPMBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-11-12(2)16-10-15(11)19-13-8-17(20(16)19)18(9-13)21(22)23-14-6-4-3-5-7-14/h11-20H,3-10H2,1-2H3.
What are the key properties of cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 20771668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).