1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane

C20H50F6O2 — CID 161355459

IUPAC1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane
SMILESC.C.C.C.C.C.C=C(C)C(=O)COC(C)CC.CCF.CF.FCC(F)(F)F
InChIInChI=1S/C9H16O2.C2H2F4.C2H5F.CH3F.6CH4/c1-5-8(4)11-6-9(10)7(2)3;3-1-2(4,5)6;1-2-3;1-2;;;;;;/h8H,2,5-6H2,1,3-4H3;1H2;2H2,1H3;1H3;6*1H4
InChIKeyVOMFNXIXQBXUIT-UHFFFAOYSA-N
MW436.61 g/mol
LogP8.84
Rot. Bonds5

About 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane

1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane (PubChem CID 161355459) has the molecular formula C20H50F6O2 and a molecular weight of 436.61 g/mol. Its IUPAC name is 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane.

Molecular Properties

Compound Name1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane
PubChem CID161355459
Molecular FormulaC20H50F6O2
Molecular Weight436.61 g/mol
Exact Mass436.37
IUPAC Name1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane
SMILESC.C.C.C.C.C.C=C(C)C(=O)COC(C)CC.CCF.CF.FCC(F)(F)F
InChIInChI=1S/C9H16O2.C2H2F4.C2H5F.CH3F.6CH4/c1-5-8(4)11-6-9(10)7(2)3;3-1-2(4,5)6;1-2-3;1-2;;;;;;/h8H,2,5-6H2,1,3-4H3;1H2;2H2,1H3;1H3;6*1H4
InChIKeyVOMFNXIXQBXUIT-UHFFFAOYSA-N
XLogP8.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane?
The IUPAC name of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane (CID 161355459) is 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane.
What is the SMILES notation for 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane?
The canonical SMILES for 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane is C.C.C.C.C.C.C=C(C)C(=O)COC(C)CC.CCF.CF.FCC(F)(F)F.
What is the InChIKey of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane?
The InChIKey is VOMFNXIXQBXUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C2H2F4.C2H5F.CH3F.6CH4/c1-5-8(4)11-6-9(10)7(2)3;3-1-2(4,5)6;1-2-3;1-2;;;;;;/h8H,2,5-6H2,1,3-4H3;1H2;2H2,1H3;1H3;6*1H4.
What are the key properties of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane?
1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane has a molecular weight of 436.61 g/mol, XLogP of 8.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;1,1,1,2-tetrafluoroethane is sourced from PubChem (CID 161355459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).