1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one

C9H14F2O2 — CID 103147167

IUPAC1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one
SMILESCC(C)=CC(=O)CCOCC(F)F
InChIInChI=1S/C9H14F2O2/c1-7(2)5-8(12)3-4-13-6-9(10)11/h5,9H,3-4,6H2,1-2H3
InChIKeyUMYCNVCIDBRXOR-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.19
Rot. Bonds6

About 1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one

1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one (PubChem CID 103147167) has the molecular formula C9H14F2O2 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one
PubChem CID103147167
Molecular FormulaC9H14F2O2
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one
SMILESCC(C)=CC(=O)CCOCC(F)F
InChIInChI=1S/C9H14F2O2/c1-7(2)5-8(12)3-4-13-6-9(10)11/h5,9H,3-4,6H2,1-2H3
InChIKeyUMYCNVCIDBRXOR-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one?
The IUPAC name of 1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one (CID 103147167) is 1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one?
The canonical SMILES for 1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one is CC(C)=CC(=O)CCOCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one?
The InChIKey is UMYCNVCIDBRXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-7(2)5-8(12)3-4-13-6-9(10)11/h5,9H,3-4,6H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one?
1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one has a molecular weight of 192.21 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-5-methylhex-4-en-3-one is sourced from PubChem (CID 103147167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).