1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one

C10H18F2O3 — CID 103147041

IUPAC1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one
SMILESCOCCC(C)C(=O)CCOCC(F)F
InChIInChI=1S/C10H18F2O3/c1-8(3-5-14-2)9(13)4-6-15-7-10(11)12/h8,10H,3-7H2,1-2H3
InChIKeyYDKWOJXQBDOENP-UHFFFAOYSA-N
MW224.25 g/mol
LogP1.90
Rot. Bonds9

About 1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one

1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one (PubChem CID 103147041) has the molecular formula C10H18F2O3 and a molecular weight of 224.25 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one
PubChem CID103147041
Molecular FormulaC10H18F2O3
Molecular Weight224.25 g/mol
Exact Mass224.12
IUPAC Name1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one
SMILESCOCCC(C)C(=O)CCOCC(F)F
InChIInChI=1S/C10H18F2O3/c1-8(3-5-14-2)9(13)4-6-15-7-10(11)12/h8,10H,3-7H2,1-2H3
InChIKeyYDKWOJXQBDOENP-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Trifluoromethyl)oxepan-4-one
CID 71669140
2,2-Difluoro-1-(oxan-4-yl)propan-1-one
CID 130716412
3,3,3-Trifluoro-1-(oxan-4-yl)propan-1-one
CID 63935864
4-Methyl-1-(2,2,2-trifluoroethoxy)pentan-3-one
CID 103636195
3,3-Difluoro-1-(oxolan-3-yl)butane-1,2-dione
CID 117720946
2,2-Difluoro-4-methyl-1-propan-2-yloxypentan-3-one
CID 132043228
6,6,6-Trifluoro-5-(methoxymethyl)-2-methylhexan-3-one
CID 132243521
5-Ethoxy-1,1,1-trifluoro-3,4-dimethylpentan-2-one
CID 169256163
1,1,1-Trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one
CID 176877360
2-Methyl-6-(2,2,2-trifluoroethoxy)hexan-3-one
CID 61490548
3-Methyl-5-(2,2,2-trifluoroethoxy)pentan-2-one
CID 61490549
3-Ethyl-5-(2,2,2-trifluoroethoxy)pentan-2-one
CID 61490584

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one?
The IUPAC name of 1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one (CID 103147041) is 1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one?
The canonical SMILES for 1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one is COCCC(C)C(=O)CCOCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one?
The InChIKey is YDKWOJXQBDOENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O3/c1-8(3-5-14-2)9(13)4-6-15-7-10(11)12/h8,10H,3-7H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one?
1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one has a molecular weight of 224.25 g/mol, XLogP of 1.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one is sourced from PubChem (CID 103147041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).