4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane

C21H41F3O — CID 159544609

IUPAC4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane
SMILESCC1(C)CCOCC1.CCCCCCCCCC(C)CCC(F)(F)F
InChIInChI=1S/C14H27F3.C7H14O/c1-3-4-5-6-7-8-9-10-13(2)11-12-14(15,16)17;1-7(2)3-5-8-6-4-7/h13H,3-12H2,1-2H3;3-6H2,1-2H3
InChIKeyMEQJDIYLRCSSSZ-UHFFFAOYSA-N
MW366.55 g/mol
LogP7.93
Rot. Bonds10

About 4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane

4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane (PubChem CID 159544609) has the molecular formula C21H41F3O and a molecular weight of 366.55 g/mol. Its IUPAC name is 4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane.

Molecular Properties

Compound Name4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane
PubChem CID159544609
Molecular FormulaC21H41F3O
Molecular Weight366.55 g/mol
Exact Mass366.31
IUPAC Name4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane
SMILESCC1(C)CCOCC1.CCCCCCCCCC(C)CCC(F)(F)F
InChIInChI=1S/C14H27F3.C7H14O/c1-3-4-5-6-7-8-9-10-13(2)11-12-14(15,16)17;1-7(2)3-5-8-6-4-7/h13H,3-12H2,1-2H3;3-6H2,1-2H3
InChIKeyMEQJDIYLRCSSSZ-UHFFFAOYSA-N
XLogP7.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-4-methyldecane
CID 147899191
4-methyltritriacontane
CID 71346224
(4S)-4-methyltridecane
CID 24884428
4,9-dimethylpentadecane
CID 123851930
(4R)-4-methyldecane
CID 57191620
4-methyloctadecane
CID 517866
(4R)-4-methylpentadecane
CID 98062361
4,10-dimethyltriacontane
CID 6430425
11-methylhentriacontane
CID 520767
(9R)-9-methylhenicosane
CID 170848396
6-methyltetradecane
CID 529900
(6S)-6-methylnonadecane
CID 170848379

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane?
The IUPAC name of 4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane (CID 159544609) is 4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane.
What is the SMILES notation for 4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane?
The canonical SMILES for 4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane is CC1(C)CCOCC1.CCCCCCCCCC(C)CCC(F)(F)F.
What is the InChIKey of 4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane?
The InChIKey is MEQJDIYLRCSSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3.C7H14O/c1-3-4-5-6-7-8-9-10-13(2)11-12-14(15,16)17;1-7(2)3-5-8-6-4-7/h13H,3-12H2,1-2H3;3-6H2,1-2H3.
What are the key properties of 4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane?
4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane has a molecular weight of 366.55 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyloxane;1,1,1-trifluoro-4-methyltridecane is sourced from PubChem (CID 159544609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).