1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane

C17H33F3O2 — CID 160797160

IUPAC1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane
SMILESC=C(C)C(=O)COC(C)CC.CCC.CCC(C)C(F)(F)F
InChIInChI=1S/C9H16O2.C5H9F3.C3H8/c1-5-8(4)11-6-9(10)7(2)3;1-3-4(2)5(6,7)8;1-3-2/h8H,2,5-6H2,1,3-4H3;4H,3H2,1-2H3;3H2,1-2H3
InChIKeySCOZLYVPXDHREE-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.96
Rot. Bonds6

About 1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane

1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane (PubChem CID 160797160) has the molecular formula C17H33F3O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane.

Molecular Properties

Compound Name1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane
PubChem CID160797160
Molecular FormulaC17H33F3O2
Molecular Weight326.44 g/mol
Exact Mass326.24
IUPAC Name1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane
SMILESC=C(C)C(=O)COC(C)CC.CCC.CCC(C)C(F)(F)F
InChIInChI=1S/C9H16O2.C5H9F3.C3H8/c1-5-8(4)11-6-9(10)7(2)3;1-3-4(2)5(6,7)8;1-3-2/h8H,2,5-6H2,1,3-4H3;4H,3H2,1-2H3;3H2,1-2H3
InChIKeySCOZLYVPXDHREE-UHFFFAOYSA-N
XLogP5.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.96
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;propane;1,1,1-trifluoro-2-methylbutane?
The IUPAC name of 1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane (CID 160797160) is 1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane.
What is the SMILES notation for 1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane?
The canonical SMILES for 1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane is C=C(C)C(=O)COC(C)CC.CCC.CCC(C)C(F)(F)F.
What is the InChIKey of 1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane?
The InChIKey is SCOZLYVPXDHREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C5H9F3.C3H8/c1-5-8(4)11-6-9(10)7(2)3;1-3-4(2)5(6,7)8;1-3-2/h8H,2,5-6H2,1,3-4H3;4H,3H2,1-2H3;3H2,1-2H3.
What are the key properties of 1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane?
1-butan-2-yloxy-3-methylbut-3-en-2-one;propane;1,1,1-trifluoro-2-methylbutane has a molecular weight of 326.44 g/mol, XLogP of 5.96, 6 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;propane;1,1,1-trifluoro-2-methylbutane is sourced from PubChem (CID 160797160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).