5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione

C11H18O7 — CID 19986963

IUPAC5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione
SMILESO=C(CC1CO1)C(=O)C(CO)OCCOCCO
InChIInChI=1S/C11H18O7/c12-1-2-16-3-4-17-10(6-13)11(15)9(14)5-8-7-18-8/h8,10,12-13H,1-7H2
InChIKeyOMHCPBIERWCGQX-UHFFFAOYSA-N
MW262.26 g/mol
LogP-1.70
Rot. Bonds11

About 5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione

5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione (PubChem CID 19986963) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione.

Molecular Properties

Compound Name5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione
PubChem CID19986963
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione
SMILESO=C(CC1CO1)C(=O)C(CO)OCCOCCO
InChIInChI=1S/C11H18O7/c12-1-2-16-3-4-17-10(6-13)11(15)9(14)5-8-7-18-8/h8,10,12-13H,1-7H2
InChIKeyOMHCPBIERWCGQX-UHFFFAOYSA-N
XLogP-1.70
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione?
The IUPAC name of 5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione (CID 19986963) is 5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione.
What is the SMILES notation for 5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione?
The canonical SMILES for 5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione is O=C(CC1CO1)C(=O)C(CO)OCCOCCO.
What is the InChIKey of 5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione?
The InChIKey is OMHCPBIERWCGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O7/c12-1-2-16-3-4-17-10(6-13)11(15)9(14)5-8-7-18-8/h8,10,12-13H,1-7H2.
What are the key properties of 5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione?
5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione has a molecular weight of 262.26 g/mol, XLogP of -1.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]-1-(oxiran-2-yl)pentane-2,3-dione is sourced from PubChem (CID 19986963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).