bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate

C14H18O9 — CID 174858580

IUPACbis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate
SMILESC=CC(=O)C(O)COC(=O)CC(O)C(=O)OCC(O)C(=O)C=C
InChIInChI=1S/C14H18O9/c1-3-8(15)11(18)6-22-13(20)5-10(17)14(21)23-7-12(19)9(16)4-2/h3-4,10-12,17-19H,1-2,5-7H2
InChIKeyHTZFRPFPJKVQJC-UHFFFAOYSA-N
MW330.29 g/mol
LogP-1.94
Rot. Bonds11

About bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate

bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate (PubChem CID 174858580) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate
PubChem CID174858580
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Namebis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate
SMILESC=CC(=O)C(O)COC(=O)CC(O)C(=O)OCC(O)C(=O)C=C
InChIInChI=1S/C14H18O9/c1-3-8(15)11(18)6-22-13(20)5-10(17)14(21)23-7-12(19)9(16)4-2/h3-4,10-12,17-19H,1-2,5-7H2
InChIKeyHTZFRPFPJKVQJC-UHFFFAOYSA-N
XLogP-1.94
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate 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 bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate?
The IUPAC name of bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate (CID 174858580) is bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate.
What is the SMILES notation for bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate?
The canonical SMILES for bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate is C=CC(=O)C(O)COC(=O)CC(O)C(=O)OCC(O)C(=O)C=C.
What is the InChIKey of bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate?
The InChIKey is HTZFRPFPJKVQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O9/c1-3-8(15)11(18)6-22-13(20)5-10(17)14(21)23-7-12(19)9(16)4-2/h3-4,10-12,17-19H,1-2,5-7H2.
What are the key properties of bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate?
bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate has a molecular weight of 330.29 g/mol, XLogP of -1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate is sourced from PubChem (CID 174858580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).