2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane

C23H32F6O2 — CID 20771665

IUPAC2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
SMILESCC1C(C)C2CC1C1C3CC(CC(OC4CCCCO4)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C23H32F6O2/c1-11-12(2)16-9-15(11)19-13-7-14(17(8-13)20(16)19)10-21(22(24,25)26,23(27,28)29)31-18-5-3-4-6-30-18/h11-20H,3-10H2,1-2H3
InChIKeyBTEWWFFVKHATLS-UHFFFAOYSA-N
MW454.50 g/mol
LogP6.59
Rot. Bonds4

About 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane

2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane (PubChem CID 20771665) has the molecular formula C23H32F6O2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
PubChem CID20771665
Molecular FormulaC23H32F6O2
Molecular Weight454.50 g/mol
Exact Mass454.23
IUPAC Name2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
SMILESCC1C(C)C2CC1C1C3CC(CC(OC4CCCCO4)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C23H32F6O2/c1-11-12(2)16-9-15(11)19-13-7-14(17(8-13)20(16)19)10-21(22(24,25)26,23(27,28)29)31-18-5-3-4-6-30-18/h11-20H,3-10H2,1-2H3
InChIKeyBTEWWFFVKHATLS-UHFFFAOYSA-N
XLogP6.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
The IUPAC name of 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane (CID 20771665) is 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane.
What is the SMILES notation for 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
The canonical SMILES for 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane is CC1C(C)C2CC1C1C3CC(CC(OC4CCCCO4)(C(F)(F)F)C(F)(F)F)C(C3)C21.
What is the InChIKey of 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
The InChIKey is BTEWWFFVKHATLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F6O2/c1-11-12(2)16-9-15(11)19-13-7-14(17(8-13)20(16)19)10-21(22(24,25)26,23(27,28)29)31-18-5-3-4-6-30-18/h11-20H,3-10H2,1-2H3.
What are the key properties of 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane has a molecular weight of 454.50 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane is sourced from PubChem (CID 20771665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).