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

C26H41F3O2 — CID 58820941

IUPACdecyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCCCCCCCCCOC(=O)C1(C(F)(F)F)CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C26H41F3O2/c1-4-5-6-7-8-9-10-11-12-31-24(30)25(26(27,28)29)15-18-13-21(25)23-20-14-19(22(18)23)16(2)17(20)3/h16-23H,4-15H2,1-3H3
InChIKeyJSPSTLHXOVDPDG-UHFFFAOYSA-N
MW442.61 g/mol
LogP7.41
Rot. Bonds10

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

decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 58820941) has the molecular formula C26H41F3O2 and a molecular weight of 442.61 g/mol. Its IUPAC name is decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Namedecyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID58820941
Molecular FormulaC26H41F3O2
Molecular Weight442.61 g/mol
Exact Mass442.31
IUPAC Namedecyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCCCCCCCCCOC(=O)C1(C(F)(F)F)CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C26H41F3O2/c1-4-5-6-7-8-9-10-11-12-31-24(30)25(26(27,28)29)15-18-13-21(25)23-20-14-19(22(18)23)16(2)17(20)3/h16-23H,4-15H2,1-3H3
InChIKeyJSPSTLHXOVDPDG-UHFFFAOYSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 58820941) is decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CCCCCCCCCCOC(=O)C1(C(F)(F)F)CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is JSPSTLHXOVDPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F3O2/c1-4-5-6-7-8-9-10-11-12-31-24(30)25(26(27,28)29)15-18-13-21(25)23-20-14-19(22(18)23)16(2)17(20)3/h16-23H,4-15H2,1-3H3.
What are the key properties of decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 442.61 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 58820941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).