(E)-2-butyl-3-methyl-5-oxohex-3-enoic acid

C11H18O3 — CID 11715353

IUPAC(E)-2-butyl-3-methyl-5-oxohex-3-enoic acid
SMILESCCCCC(C(=O)O)/C(C)=C/C(C)=O
InChIInChI=1S/C11H18O3/c1-4-5-6-10(11(13)14)8(2)7-9(3)12/h7,10H,4-6H2,1-3H3,(H,13,14)/b8-7+
InChIKeyJXJPDJHPCKWPFX-BQYQJAHWSA-N
MW198.26 g/mol
LogP2.41
Rot. Bonds6

About (E)-2-butyl-3-methyl-5-oxohex-3-enoic acid

(E)-2-butyl-3-methyl-5-oxohex-3-enoic acid (PubChem CID 11715353) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (E)-2-butyl-3-methyl-5-oxohex-3-enoic acid.

Molecular Properties

Compound Name(E)-2-butyl-3-methyl-5-oxohex-3-enoic acid
PubChem CID11715353
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(E)-2-butyl-3-methyl-5-oxohex-3-enoic acid
SMILESCCCCC(C(=O)O)/C(C)=C/C(C)=O
InChIInChI=1S/C11H18O3/c1-4-5-6-10(11(13)14)8(2)7-9(3)12/h7,10H,4-6H2,1-3H3,(H,13,14)/b8-7+
InChIKeyJXJPDJHPCKWPFX-BQYQJAHWSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-hydroxy-4-methylnon-3-en-2-one
CID 87291496
2-but-2-en-2-yloctanoic acid
CID 138521263
2-butylpropanedioic acid;dihydrochloride
CID 87134690
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
(E)-4,5-dimethyloct-3-en-2-one
CID 87291379
(E)-5-methoxy-4-methyldec-3-en-2-one
CID 87291179
2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid
CID 121009472
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
magnesium;2-decylpropanedioic acid;hydride
CID 174968780

Frequently Asked Questions

What is the IUPAC name of (E)-2-butyl-3-methyl-5-oxohex-3-enoic acid?
The IUPAC name of (E)-2-butyl-3-methyl-5-oxohex-3-enoic acid (CID 11715353) is (E)-2-butyl-3-methyl-5-oxohex-3-enoic acid.
What is the SMILES notation for (E)-2-butyl-3-methyl-5-oxohex-3-enoic acid?
The canonical SMILES for (E)-2-butyl-3-methyl-5-oxohex-3-enoic acid is CCCCC(C(=O)O)/C(C)=C/C(C)=O.
What is the InChIKey of (E)-2-butyl-3-methyl-5-oxohex-3-enoic acid?
The InChIKey is JXJPDJHPCKWPFX-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-10(11(13)14)8(2)7-9(3)12/h7,10H,4-6H2,1-3H3,(H,13,14)/b8-7+.
What are the key properties of (E)-2-butyl-3-methyl-5-oxohex-3-enoic acid?
(E)-2-butyl-3-methyl-5-oxohex-3-enoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butyl-3-methyl-5-oxohex-3-enoic acid is sourced from PubChem (CID 11715353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).