3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane

C51H111F3O3 — CID 161007073

IUPAC3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane
SMILESCC(C)CC(C)C(C)C.CC(C)CC(CO)C(C)C.CC(C)CC(F)(F)C(C)C.CC(C)CC(F)C(C)C.CC(C)CC(O)C(C)C.COC(CC(C)C)C(C)C
InChIInChI=1S/2C9H20O.C9H20.C8H16F2.C8H17F.C8H18O/c1-7(2)6-9(10-5)8(3)4;1-7(2)5-9(6-10)8(3)4;1-7(2)6-9(5)8(3)4;1-6(2)5-8(9,10)7(3)4;2*1-6(2)5-8(9)7(3)4/h7-9H,6H2,1-5H3;7-10H,5-6H2,1-4H3;7-9H,6H2,1-5H3;6-7H,5H2,1-4H3;6-8H,5H2,1-4H3;6-9H,5H2,1-4H3
InChIKeyTWQIGJSKTZMENQ-UHFFFAOYSA-N
MW829.44 g/mol
LogP16.72
Rot. Bonds20

About 3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane

3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane (PubChem CID 161007073) has the molecular formula C51H111F3O3 and a molecular weight of 829.44 g/mol. Its IUPAC name is 3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane.

Molecular Properties

Compound Name3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane
PubChem CID161007073
Molecular FormulaC51H111F3O3
Molecular Weight829.44 g/mol
Exact Mass828.85
IUPAC Name3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane
SMILESCC(C)CC(C)C(C)C.CC(C)CC(CO)C(C)C.CC(C)CC(F)(F)C(C)C.CC(C)CC(F)C(C)C.CC(C)CC(O)C(C)C.COC(CC(C)C)C(C)C
InChIInChI=1S/2C9H20O.C9H20.C8H16F2.C8H17F.C8H18O/c1-7(2)6-9(10-5)8(3)4;1-7(2)5-9(6-10)8(3)4;1-7(2)6-9(5)8(3)4;1-6(2)5-8(9,10)7(3)4;2*1-6(2)5-8(9)7(3)4/h7-9H,6H2,1-5H3;7-10H,5-6H2,1-4H3;7-9H,6H2,1-5H3;6-7H,5H2,1-4H3;6-8H,5H2,1-4H3;6-9H,5H2,1-4H3
InChIKeyTWQIGJSKTZMENQ-UHFFFAOYSA-N
XLogP16.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.44
LogP ≤ 516.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane?
The IUPAC name of 3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane (CID 161007073) is 3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane.
What is the SMILES notation for 3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane?
The canonical SMILES for 3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane is CC(C)CC(C)C(C)C.CC(C)CC(CO)C(C)C.CC(C)CC(F)(F)C(C)C.CC(C)CC(F)C(C)C.CC(C)CC(O)C(C)C.COC(CC(C)C)C(C)C.
What is the InChIKey of 3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane?
The InChIKey is TWQIGJSKTZMENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H20O.C9H20.C8H16F2.C8H17F.C8H18O/c1-7(2)6-9(10-5)8(3)4;1-7(2)5-9(6-10)8(3)4;1-7(2)6-9(5)8(3)4;1-6(2)5-8(9,10)7(3)4;2*1-6(2)5-8(9)7(3)4/h7-9H,6H2,1-5H3;7-10H,5-6H2,1-4H3;7-9H,6H2,1-5H3;6-7H,5H2,1-4H3;6-8H,5H2,1-4H3;6-9H,5H2,1-4H3.
What are the key properties of 3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane?
3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane has a molecular weight of 829.44 g/mol, XLogP of 16.72, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,5-dimethylhexane;2,5-dimethylhexan-3-ol;3-fluoro-2,5-dimethylhexane;3-methoxy-2,5-dimethylhexane;4-methyl-2-propan-2-ylpentan-1-ol;2,3,5-trimethylhexane is sourced from PubChem (CID 161007073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).