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

C29H78F6O3 — CID 158241949

IUPAC1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;2-methoxybutane;1,1,1,2-tetrafluoroethane
SMILESC.C.C.C.C.C.C.C.C.C.C=C(C)C(=O)COC(C)CC.CCC(C)OC.CCF.CF.FCC(F)(F)F
InChIInChI=1S/C9H16O2.C5H12O.C2H2F4.C2H5F.CH3F.10CH4/c1-5-8(4)11-6-9(10)7(2)3;1-4-5(2)6-3;3-1-2(4,5)6;1-2-3;1-2;;;;;;;;;;/h8H,2,5-6H2,1,3-4H3;5H,4H2,1-3H3;1H2;2H2,1H3;1H3;10*1H4
InChIKeyGFQLVNCZGNDNQV-UHFFFAOYSA-N
MW588.93 g/mol
LogP12.82
Rot. Bonds7

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

1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;2-methoxybutane;1,1,1,2-tetrafluoroethane (PubChem CID 158241949) has the molecular formula C29H78F6O3 and a molecular weight of 588.93 g/mol. Its IUPAC name is 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;2-methoxybutane;1,1,1,2-tetrafluoroethane.

Molecular Properties

Compound Name1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;2-methoxybutane;1,1,1,2-tetrafluoroethane
PubChem CID158241949
Molecular FormulaC29H78F6O3
Molecular Weight588.93 g/mol
Exact Mass588.59
IUPAC Name1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;2-methoxybutane;1,1,1,2-tetrafluoroethane
SMILESC.C.C.C.C.C.C.C.C.C.C=C(C)C(=O)COC(C)CC.CCC(C)OC.CCF.CF.FCC(F)(F)F
InChIInChI=1S/C9H16O2.C5H12O.C2H2F4.C2H5F.CH3F.10CH4/c1-5-8(4)11-6-9(10)7(2)3;1-4-5(2)6-3;3-1-2(4,5)6;1-2-3;1-2;;;;;;;;;;/h8H,2,5-6H2,1,3-4H3;5H,4H2,1-3H3;1H2;2H2,1H3;1H3;10*1H4
InChIKeyGFQLVNCZGNDNQV-UHFFFAOYSA-N
XLogP12.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;2-methoxybutane;1,1,1,2-tetrafluoroethane?
The IUPAC name of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;2-methoxybutane;1,1,1,2-tetrafluoroethane (CID 158241949) is 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;2-methoxybutane;1,1,1,2-tetrafluoroethane.
What is the SMILES notation for 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;2-methoxybutane;1,1,1,2-tetrafluoroethane?
The canonical SMILES for 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;2-methoxybutane;1,1,1,2-tetrafluoroethane is C.C.C.C.C.C.C.C.C.C.C=C(C)C(=O)COC(C)CC.CCC(C)OC.CCF.CF.FCC(F)(F)F.
What is the InChIKey of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;2-methoxybutane;1,1,1,2-tetrafluoroethane?
The InChIKey is GFQLVNCZGNDNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C5H12O.C2H2F4.C2H5F.CH3F.10CH4/c1-5-8(4)11-6-9(10)7(2)3;1-4-5(2)6-3;3-1-2(4,5)6;1-2-3;1-2;;;;;;;;;;/h8H,2,5-6H2,1,3-4H3;5H,4H2,1-3H3;1H2;2H2,1H3;1H3;10*1H4.
What are the key properties of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;2-methoxybutane;1,1,1,2-tetrafluoroethane?
1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;fluoromethane;methane;2-methoxybutane;1,1,1,2-tetrafluoroethane has a molecular weight of 588.93 g/mol, XLogP of 12.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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;2-methoxybutane;1,1,1,2-tetrafluoroethane is sourced from PubChem (CID 158241949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).