4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione

C7H10O4 — CID 88558330

IUPAC4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione
SMILESCC(O)C(=O)CC(=O)C1CO1
InChIInChI=1S/C7H10O4/c1-4(8)5(9)2-6(10)7-3-11-7/h4,7-8H,2-3H2,1H3
InChIKeyZDZZQXNDMJPFOI-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.71
Rot. Bonds4

About 4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione

4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione (PubChem CID 88558330) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione
PubChem CID88558330
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione
SMILESCC(O)C(=O)CC(=O)C1CO1
InChIInChI=1S/C7H10O4/c1-4(8)5(9)2-6(10)7-3-11-7/h4,7-8H,2-3H2,1H3
InChIKeyZDZZQXNDMJPFOI-UHFFFAOYSA-N
XLogP-0.71
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione?
The IUPAC name of 4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione (CID 88558330) is 4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione.
What is the SMILES notation for 4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione?
The canonical SMILES for 4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione is CC(O)C(=O)CC(=O)C1CO1.
What is the InChIKey of 4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione?
The InChIKey is ZDZZQXNDMJPFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4(8)5(9)2-6(10)7-3-11-7/h4,7-8H,2-3H2,1H3.
What are the key properties of 4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione?
4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione has a molecular weight of 158.15 g/mol, XLogP of -0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione is sourced from PubChem (CID 88558330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).