(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate

C11H14O5 — CID 171443325

IUPAC(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)C(=O)C(=O)C(=C)C
InChIInChI=1S/C11H14O5/c1-6(2)9(13)10(14)8(12)5-16-11(15)7(3)4/h8,12H,1,3,5H2,2,4H3
InChIKeyOWJIMOUNCIZDEP-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.18
Rot. Bonds6

About (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate

(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate (PubChem CID 171443325) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate
PubChem CID171443325
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)C(=O)C(=O)C(=C)C
InChIInChI=1S/C11H14O5/c1-6(2)9(13)10(14)8(12)5-16-11(15)7(3)4/h8,12H,1,3,5H2,2,4H3
InChIKeyOWJIMOUNCIZDEP-UHFFFAOYSA-N
XLogP0.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate?
The IUPAC name of (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate (CID 171443325) is (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)C(=O)C(=O)C(=C)C.
What is the InChIKey of (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate?
The InChIKey is OWJIMOUNCIZDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6(2)9(13)10(14)8(12)5-16-11(15)7(3)4/h8,12H,1,3,5H2,2,4H3.
What are the key properties of (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate?
(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate has a molecular weight of 226.23 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl) 2-methylprop-2-enoate is sourced from PubChem (CID 171443325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).