2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane

C32H52F6O4 — CID 23405346

IUPAC2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane
SMILESCCOC(C)OC1(C)CCCC1C(C)(CC)CC(C)(C)C1CC2CCC1(C(OC1CCCO1)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C32H52F6O4/c1-8-27(6,23-12-10-15-28(23,7)41-21(3)39-9-2)20-26(4,5)24-18-22-14-16-29(24,19-22)30(31(33,34)35,32(36,37)38)42-25-13-11-17-40-25/h21-25H,8-20H2,1-7H3
InChIKeyNJTABFJGLQNSTR-UHFFFAOYSA-N
MW614.75 g/mol
LogP9.60
Rot. Bonds12

About 2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane

2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane (PubChem CID 23405346) has the molecular formula C32H52F6O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane.

Molecular Properties

Compound Name2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane
PubChem CID23405346
Molecular FormulaC32H52F6O4
Molecular Weight614.75 g/mol
Exact Mass614.38
IUPAC Name2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane
SMILESCCOC(C)OC1(C)CCCC1C(C)(CC)CC(C)(C)C1CC2CCC1(C(OC1CCCO1)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C32H52F6O4/c1-8-27(6,23-12-10-15-28(23,7)41-21(3)39-9-2)20-26(4,5)24-18-22-14-16-29(24,19-22)30(31(33,34)35,32(36,37)38)42-25-13-11-17-40-25/h21-25H,8-20H2,1-7H3
InChIKeyNJTABFJGLQNSTR-UHFFFAOYSA-N
XLogP9.60
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane?
The IUPAC name of 2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane (CID 23405346) is 2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane.
What is the SMILES notation for 2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane?
The canonical SMILES for 2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane is CCOC(C)OC1(C)CCCC1C(C)(CC)CC(C)(C)C1CC2CCC1(C(OC1CCCO1)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane?
The InChIKey is NJTABFJGLQNSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52F6O4/c1-8-27(6,23-12-10-15-28(23,7)41-21(3)39-9-2)20-26(4,5)24-18-22-14-16-29(24,19-22)30(31(33,34)35,32(36,37)38)42-25-13-11-17-40-25/h21-25H,8-20H2,1-7H3.
What are the key properties of 2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane?
2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane has a molecular weight of 614.75 g/mol, XLogP of 9.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[2-(1-ethoxyethoxy)-2-methylcyclopentyl]-2,4-dimethylhexan-2-yl]-1-bicyclo[2.2.1]heptanyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxolane is sourced from PubChem (CID 23405346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).