(1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C23H33F3O2 — CID 59203934

IUPAC(1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(=O)OC1(C)CCCCC1)(C(F)(F)F)C3
InChIInChI=1S/C23H33F3O2/c1-12-13(2)16-10-15(12)18-14-9-17(19(16)18)22(11-14,23(24,25)26)20(27)28-21(3)7-5-4-6-8-21/h12-19H,4-11H2,1-3H3
InChIKeyTVALCCLEPNJTGJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.00
Rot. Bonds2

About (1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

(1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 59203934) has the molecular formula C23H33F3O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID59203934
Molecular FormulaC23H33F3O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name(1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(=O)OC1(C)CCCCC1)(C(F)(F)F)C3
InChIInChI=1S/C23H33F3O2/c1-12-13(2)16-10-15(12)18-14-9-17(19(16)18)22(11-14,23(24,25)26)20(27)28-21(3)7-5-4-6-8-21/h12-19H,4-11H2,1-3H3
InChIKeyTVALCCLEPNJTGJ-UHFFFAOYSA-N
XLogP6.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.00
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 (1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of (1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 59203934) is (1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for (1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for (1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C21)C(C(=O)OC1(C)CCCCC1)(C(F)(F)F)C3.
What is the InChIKey of (1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is TVALCCLEPNJTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3O2/c1-12-13(2)16-10-15(12)18-14-9-17(19(16)18)22(11-14,23(24,25)26)20(27)28-21(3)7-5-4-6-8-21/h12-19H,4-11H2,1-3H3.
What are the key properties of (1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
(1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 59203934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).