2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C20H32O2 — CID 18336353

IUPAC2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCC(C)(C)OC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C20H32O2/c1-6-20(4,5)22-19(21)16-8-12-7-15(16)18-14-9-13(17(12)18)10(2)11(14)3/h10-18H,6-9H2,1-5H3
InChIKeyZCRBVAQTKYCZDP-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.53
Rot. Bonds3

About 2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 18336353) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID18336353
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCC(C)(C)OC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C20H32O2/c1-6-20(4,5)22-19(21)16-8-12-7-15(16)18-14-9-13(17(12)18)10(2)11(14)3/h10-18H,6-9H2,1-5H3
InChIKeyZCRBVAQTKYCZDP-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 18336353) is 2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CCC(C)(C)OC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of 2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is ZCRBVAQTKYCZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-20(4,5)22-19(21)16-8-12-7-15(16)18-14-9-13(17(12)18)10(2)11(14)3/h10-18H,6-9H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 304.47 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 18336353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).