4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid

C10H14O6 — CID 57204788

IUPAC4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid
SMILESC=CC(=O)C(CO)COC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6/c1-2-8(12)7(5-11)6-16-10(15)4-3-9(13)14/h2,7,11H,1,3-6H2,(H,13,14)
InChIKeyHCLKRAIKQXJGLR-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.24
Rot. Bonds8

About 4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid

4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid (PubChem CID 57204788) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid
PubChem CID57204788
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid
SMILESC=CC(=O)C(CO)COC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6/c1-2-8(12)7(5-11)6-16-10(15)4-3-9(13)14/h2,7,11H,1,3-6H2,(H,13,14)
InChIKeyHCLKRAIKQXJGLR-UHFFFAOYSA-N
XLogP-0.24
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid (CID 57204788) is 4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid is C=CC(=O)C(CO)COC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid?
The InChIKey is HCLKRAIKQXJGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-2-8(12)7(5-11)6-16-10(15)4-3-9(13)14/h2,7,11H,1,3-6H2,(H,13,14).
What are the key properties of 4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid?
4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid has a molecular weight of 230.22 g/mol, XLogP of -0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid is sourced from PubChem (CID 57204788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).