2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C33H47F11O2 — CID 91455751

IUPAC2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC.CC1C(C)C2CC1C1C3CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(C3)C21.CC1C2CCC(C2)C1C
InChIInChI=1S/C22H25F11O2.C9H16.C2H6/c1-8-9(2)12-7-11(8)15-10-5-13(16(12)15)14(6-10)17(34)35-4-3-18(23,24)20(26,27)19(25,21(28,29)30)22(31,32)33;1-6-7(2)9-4-3-8(6)5-9;1-2/h8-16H,3-7H2,1-2H3;6-9H,3-5H2,1-2H3;1-2H3
InChIKeyMBUCXXPLBKWOQT-UHFFFAOYSA-N
MW684.71 g/mol
LogP10.55
Rot. Bonds6

About 2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 91455751) has the molecular formula C33H47F11O2 and a molecular weight of 684.71 g/mol. Its IUPAC name is 2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID91455751
Molecular FormulaC33H47F11O2
Molecular Weight684.71 g/mol
Exact Mass684.34
IUPAC Name2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC.CC1C(C)C2CC1C1C3CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(C3)C21.CC1C2CCC(C2)C1C
InChIInChI=1S/C22H25F11O2.C9H16.C2H6/c1-8-9(2)12-7-11(8)15-10-5-13(16(12)15)14(6-10)17(34)35-4-3-18(23,24)20(26,27)19(25,21(28,29)30)22(31,32)33;1-6-7(2)9-4-3-8(6)5-9;1-2/h8-16H,3-7H2,1-2H3;6-9H,3-5H2,1-2H3;1-2H3
InChIKeyMBUCXXPLBKWOQT-UHFFFAOYSA-N
XLogP10.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.71
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[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 2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 91455751) is 2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC.CC1C(C)C2CC1C1C3CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(C3)C21.CC1C2CCC(C2)C1C.
What is the InChIKey of 2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is MBUCXXPLBKWOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F11O2.C9H16.C2H6/c1-8-9(2)12-7-11(8)15-10-5-13(16(12)15)14(6-10)17(34)35-4-3-18(23,24)20(26,27)19(25,21(28,29)30)22(31,32)33;1-6-7(2)9-4-3-8(6)5-9;1-2/h8-16H,3-7H2,1-2H3;6-9H,3-5H2,1-2H3;1-2H3.
What are the key properties of 2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 684.71 g/mol, XLogP of 10.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbicyclo[2.2.1]heptane;ethane;[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 91455751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).