3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane

C12H12F12O — CID 85267668

IUPAC3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane
SMILESCC1COCC1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H12F12O/c1-5-3-25-4-6(5)2-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)7(13)14/h5-7H,2-4H2,1H3
InChIKeyWUDLCTMZRFRIRQ-UHFFFAOYSA-N
MW400.20 g/mol
LogP5.10
Rot. Bonds7

About 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane

3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane (PubChem CID 85267668) has the molecular formula C12H12F12O and a molecular weight of 400.20 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane
PubChem CID85267668
Molecular FormulaC12H12F12O
Molecular Weight400.20 g/mol
Exact Mass400.07
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane
SMILESCC1COCC1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H12F12O/c1-5-3-25-4-6(5)2-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)7(13)14/h5-7H,2-4H2,1H3
InChIKeyWUDLCTMZRFRIRQ-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.20
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane with MolForge

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Related Compounds

3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)-4-(iodomethyl)oxolane
CID 2775160
3-(Iodomethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
CID 11124432
3-Methyl-4-[2,2,3,3-tetrafluoro-4-(4-methyloxolan-3-yl)butyl]oxolane
CID 10424752
3-(5-Ethoxy-2,2,3,3-tetrafluoropentyl)-4-methyloxolane
CID 11778000
3-Methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxolane
CID 101115659
3-Methyl-4-(2,2,3,3,4,4,5,5-octafluoropentyl)oxolane
CID 101115660
(1-Ethoxy-1,1,2,3,3,3-hexafluoropropan-2-yl)cyclohexane
CID 18725566
4,5-Bis(1,1-difluoroethyl)-2,3,3-trifluoro-2-(trifluoromethyl)oxolane
CID 20738948
2,5-Diethyl-3,4-bis(trifluoromethyl)oxolane
CID 20771104
2,5-Diethyl-3-(trifluoromethyl)oxolane
CID 20771105
3-(1,1,2,2,3,3,4,4,4-Nonafluorobutyl)oxolane
CID 53693161
12-(1,1,2,2-Tetrafluoroethoxymethyl)pentacosane
CID 53946168

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane (CID 85267668) is 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane is CC1COCC1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane?
The InChIKey is WUDLCTMZRFRIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F12O/c1-5-3-25-4-6(5)2-8(15,16)10(19,20)12(23,24)11(21,22)9(17,18)7(13)14/h5-7H,2-4H2,1H3.
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane?
3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane has a molecular weight of 400.20 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)-4-methyloxolane is sourced from PubChem (CID 85267668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).