(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate

C10H14O4 — CID 58965692

IUPAC(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)CC(=O)C(=C)C
InChIInChI=1S/C10H14O4/c1-4-10(13)14-6-8(11)5-9(12)7(2)3/h4,8,11H,1-2,5-6H2,3H3
InChIKeyVWDXBRMLFUFNSX-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.61
Rot. Bonds6

About (2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate

(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate (PubChem CID 58965692) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate
PubChem CID58965692
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)CC(=O)C(=C)C
InChIInChI=1S/C10H14O4/c1-4-10(13)14-6-8(11)5-9(12)7(2)3/h4,8,11H,1-2,5-6H2,3H3
InChIKeyVWDXBRMLFUFNSX-UHFFFAOYSA-N
XLogP0.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate?
The IUPAC name of (2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate (CID 58965692) is (2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate.
What is the SMILES notation for (2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate?
The canonical SMILES for (2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate is C=CC(=O)OCC(O)CC(=O)C(=C)C.
What is the InChIKey of (2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate?
The InChIKey is VWDXBRMLFUFNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-10(13)14-6-8(11)5-9(12)7(2)3/h4,8,11H,1-2,5-6H2,3H3.
What are the key properties of (2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate?
(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate has a molecular weight of 198.22 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate is sourced from PubChem (CID 58965692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).