5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid

C11H16O4 — CID 54059512

IUPAC5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid
SMILESC=C(C=C(C)C(=O)OCCCC)C(=O)O
InChIInChI=1S/C11H16O4/c1-4-5-6-15-11(14)9(3)7-8(2)10(12)13/h7H,2,4-6H2,1,3H3,(H,12,13)
InChIKeyLRMYCEJLDJPZCD-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.92
Rot. Bonds6

About 5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid

5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid (PubChem CID 54059512) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid
PubChem CID54059512
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid
SMILESC=C(C=C(C)C(=O)OCCCC)C(=O)O
InChIInChI=1S/C11H16O4/c1-4-5-6-15-11(14)9(3)7-8(2)10(12)13/h7H,2,4-6H2,1,3H3,(H,12,13)
InChIKeyLRMYCEJLDJPZCD-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate
CID 173433253
butyl 3-hydroxy-2-methylprop-2-enoate
CID 141127491
2-butoxycarbonylprop-2-enoic acid
CID 18618552
butyl 2-hydroxyprop-2-enoate
CID 18317140
acetic acid;dibutyl oxalate
CID 175057200
butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate
CID 140545371
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;ethene
CID 158758814

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid?
The IUPAC name of 5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid (CID 54059512) is 5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid.
What is the SMILES notation for 5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid?
The canonical SMILES for 5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid is C=C(C=C(C)C(=O)OCCCC)C(=O)O.
What is the InChIKey of 5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid?
The InChIKey is LRMYCEJLDJPZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-5-6-15-11(14)9(3)7-8(2)10(12)13/h7H,2,4-6H2,1,3H3,(H,12,13).
What are the key properties of 5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid?
5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid is sourced from PubChem (CID 54059512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).