(2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate

C11H18O4 — CID 126603664

IUPAC(2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate
SMILESC=CC(=O)CC(O)COC(=O)C(C)CC
InChIInChI=1S/C11H18O4/c1-4-8(3)11(14)15-7-10(13)6-9(12)5-2/h5,8,10,13H,2,4,6-7H2,1,3H3
InChIKeyKZIUGXYUXSDTNE-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.08
Rot. Bonds7

About (2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate

(2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate (PubChem CID 126603664) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate.

Molecular Properties

Compound Name(2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate
PubChem CID126603664
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate
SMILESC=CC(=O)CC(O)COC(=O)C(C)CC
InChIInChI=1S/C11H18O4/c1-4-8(3)11(14)15-7-10(13)6-9(12)5-2/h5,8,10,13H,2,4,6-7H2,1,3H3
InChIKeyKZIUGXYUXSDTNE-UHFFFAOYSA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate?
The IUPAC name of (2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate (CID 126603664) is (2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate.
What is the SMILES notation for (2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate?
The canonical SMILES for (2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate is C=CC(=O)CC(O)COC(=O)C(C)CC.
What is the InChIKey of (2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate?
The InChIKey is KZIUGXYUXSDTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-8(3)11(14)15-7-10(13)6-9(12)5-2/h5,8,10,13H,2,4,6-7H2,1,3H3.
What are the key properties of (2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate?
(2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate has a molecular weight of 214.26 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-oxohex-5-enyl) 2-methylbutanoate is sourced from PubChem (CID 126603664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).