butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate

C11H18O4 — CID 140545371

IUPACbutyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate
SMILESCCCCOC(=O)/C(C)=C/C(=O)C(C)O
InChIInChI=1S/C11H18O4/c1-4-5-6-15-11(14)8(2)7-10(13)9(3)12/h7,9,12H,4-6H2,1-3H3/b8-7+
InChIKeyGNOKUZDSOWGTPK-BQYQJAHWSA-N
MW214.26 g/mol
LogP1.23
Rot. Bonds6

About butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate

butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate (PubChem CID 140545371) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate.

Molecular Properties

Compound Namebutyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate
PubChem CID140545371
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namebutyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate
SMILESCCCCOC(=O)/C(C)=C/C(=O)C(C)O
InChIInChI=1S/C11H18O4/c1-4-5-6-15-11(14)8(2)7-10(13)9(3)12/h7,9,12H,4-6H2,1-3H3/b8-7+
InChIKeyGNOKUZDSOWGTPK-BQYQJAHWSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-hydroxy-2-methylprop-2-enoate
CID 141127491
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid
CID 54059512
1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate
CID 156762089
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
butyl (E)-2-methyl-3-trimethylsilylprop-2-enoate
CID 142685966
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-2-methylbut-2-enedioate
CID 139903694
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
undecyl (E)-2-methylbut-2-enoate
CID 91701896
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506

Frequently Asked Questions

What is the IUPAC name of butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate?
The IUPAC name of butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate (CID 140545371) is butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate.
What is the SMILES notation for butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate?
The canonical SMILES for butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate is CCCCOC(=O)/C(C)=C/C(=O)C(C)O.
What is the InChIKey of butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate?
The InChIKey is GNOKUZDSOWGTPK-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-5-6-15-11(14)8(2)7-10(13)9(3)12/h7,9,12H,4-6H2,1-3H3/b8-7+.
What are the key properties of butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate?
butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate is sourced from PubChem (CID 140545371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).