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

C29H78F4O3 — CID 160680532

IUPAC1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane
SMILESC.C.C.C.C.C.C.C.C.C.C=C(C)C(=O)COC(C)CC.CCC(C)OC.CCCC(F)(F)F.CF
InChIInChI=1S/C9H16O2.C5H12O.C4H7F3.CH3F.10CH4/c1-5-8(4)11-6-9(10)7(2)3;1-4-5(2)6-3;1-2-3-4(5,6)7;1-2;;;;;;;;;;/h8H,2,5-6H2,1,3-4H3;5H,4H2,1-3H3;2-3H2,1H3;1H3;10*1H4
InChIKeyROBUXRJRNHSWBU-UHFFFAOYSA-N
MW550.93 g/mol
LogP12.67
Rot. Bonds8

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

1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane (PubChem CID 160680532) has the molecular formula C29H78F4O3 and a molecular weight of 550.93 g/mol. Its IUPAC name is 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane.

Molecular Properties

Compound Name1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane
PubChem CID160680532
Molecular FormulaC29H78F4O3
Molecular Weight550.93 g/mol
Exact Mass550.59
IUPAC Name1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane
SMILESC.C.C.C.C.C.C.C.C.C.C=C(C)C(=O)COC(C)CC.CCC(C)OC.CCCC(F)(F)F.CF
InChIInChI=1S/C9H16O2.C5H12O.C4H7F3.CH3F.10CH4/c1-5-8(4)11-6-9(10)7(2)3;1-4-5(2)6-3;1-2-3-4(5,6)7;1-2;;;;;;;;;;/h8H,2,5-6H2,1,3-4H3;5H,4H2,1-3H3;2-3H2,1H3;1H3;10*1H4
InChIKeyROBUXRJRNHSWBU-UHFFFAOYSA-N
XLogP12.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.93
LogP ≤ 512.67
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;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane?
The IUPAC name of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane (CID 160680532) is 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane.
What is the SMILES notation for 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane?
The canonical SMILES for 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane is C.C.C.C.C.C.C.C.C.C.C=C(C)C(=O)COC(C)CC.CCC(C)OC.CCCC(F)(F)F.CF.
What is the InChIKey of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane?
The InChIKey is ROBUXRJRNHSWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C5H12O.C4H7F3.CH3F.10CH4/c1-5-8(4)11-6-9(10)7(2)3;1-4-5(2)6-3;1-2-3-4(5,6)7;1-2;;;;;;;;;;/h8H,2,5-6H2,1,3-4H3;5H,4H2,1-3H3;2-3H2,1H3;1H3;10*1H4.
What are the key properties of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane?
1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane has a molecular weight of 550.93 g/mol, XLogP of 12.67, 8 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;fluoromethane;methane;2-methoxybutane;1,1,1-trifluorobutane is sourced from PubChem (CID 160680532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).