tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one

C39H58F9IO8 — CID 158296370

IUPACtert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one
SMILESC=CC/C(=C\CCC(C)=O)C(F)(F)F.C=CC/C(=C\CI)C(F)(F)F.C=CC/C(=C\C[C@H](O)C(C)=O)C(F)(F)F.CC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OO
InChIInChI=1S/C10H13F3O2.C10H13F3O.C8H14O3.C7H8F3I.C4H10O2/c1-3-4-8(10(11,12)13)5-6-9(15)7(2)14;1-3-5-9(10(11,12)13)7-4-6-8(2)14;1-6(9)5-7(10)11-8(2,3)4;1-2-3-6(4-5-11)7(8,9)10;1-4(2,3)6-5/h3,5,9,15H,1,4,6H2,2H3;3,7H,1,4-6H2,2H3;5H2,1-4H3;2,4H,1,3,5H2;5H,1-3H3/b8-5+;9-7+;;6-4+;/t9-;;;;/m0..../s1
InChIKeyGLYMJEHXJPTUSG-JPTMRUECSA-N
MW952.77 g/mol
LogP11.88
Rot. Bonds15

About tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one

tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one (PubChem CID 158296370) has the molecular formula C39H58F9IO8 and a molecular weight of 952.77 g/mol. Its IUPAC name is tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one.

Molecular Properties

Compound Nametert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one
PubChem CID158296370
Molecular FormulaC39H58F9IO8
Molecular Weight952.77 g/mol
Exact Mass952.30
IUPAC Nametert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one
SMILESC=CC/C(=C\CCC(C)=O)C(F)(F)F.C=CC/C(=C\CI)C(F)(F)F.C=CC/C(=C\C[C@H](O)C(C)=O)C(F)(F)F.CC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OO
InChIInChI=1S/C10H13F3O2.C10H13F3O.C8H14O3.C7H8F3I.C4H10O2/c1-3-4-8(10(11,12)13)5-6-9(15)7(2)14;1-3-5-9(10(11,12)13)7-4-6-8(2)14;1-6(9)5-7(10)11-8(2,3)4;1-2-3-6(4-5-11)7(8,9)10;1-4(2,3)6-5/h3,5,9,15H,1,4,6H2,2H3;3,7H,1,4-6H2,2H3;5H2,1-4H3;2,4H,1,3,5H2;5H,1-3H3/b8-5+;9-7+;;6-4+;/t9-;;;;/m0..../s1
InChIKeyGLYMJEHXJPTUSG-JPTMRUECSA-N
XLogP11.88
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.77
LogP ≤ 511.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one with MolForge

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Related Compounds

bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032
2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one
CID 91128939
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate
CID 121011559
2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid
CID 91464497
tert-butyl 2-(but-3-enoylamino)acetate
CID 13110976
tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate
CID 158748387
(4E)-8-methyl-4-(trifluoromethyl)nona-1,4,7-triene
CID 20817575
tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate
CID 162415778
3,7-dimethyloct-6-en-3-yl 3-oxobutanoate
CID 174834791
(5E)-7-hydroxy-6,10-dimethylundeca-5,9-dien-2-one
CID 91999240
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;tert-butyl 3-oxobutanoate
CID 91357711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one?
The IUPAC name of tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one (CID 158296370) is tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one.
What is the SMILES notation for tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one?
The canonical SMILES for tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one is C=CC/C(=C\CCC(C)=O)C(F)(F)F.C=CC/C(=C\CI)C(F)(F)F.C=CC/C(=C\C[C@H](O)C(C)=O)C(F)(F)F.CC(=O)CC(=O)OC(C)(C)C.CC(C)(C)OO.
What is the InChIKey of tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one?
The InChIKey is GLYMJEHXJPTUSG-JPTMRUECSA-N. The full InChI is InChI=1S/C10H13F3O2.C10H13F3O.C8H14O3.C7H8F3I.C4H10O2/c1-3-4-8(10(11,12)13)5-6-9(15)7(2)14;1-3-5-9(10(11,12)13)7-4-6-8(2)14;1-6(9)5-7(10)11-8(2,3)4;1-2-3-6(4-5-11)7(8,9)10;1-4(2,3)6-5/h3,5,9,15H,1,4,6H2,2H3;3,7H,1,4-6H2,2H3;5H2,1-4H3;2,4H,1,3,5H2;5H,1-3H3/b8-5+;9-7+;;6-4+;/t9-;;;;/m0..../s1.
What are the key properties of tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one?
tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one has a molecular weight of 952.77 g/mol, XLogP of 11.88, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one is sourced from PubChem (CID 158296370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).