2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione

C7H10O6 — CID 142473264

IUPAC2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione
SMILESO=C1OC(O)(CCCCO)OC1=O
InChIInChI=1S/C7H10O6/c8-4-2-1-3-7(11)12-5(9)6(10)13-7/h8,11H,1-4H2
InChIKeySECKJGWVSAFCBW-UHFFFAOYSA-N
MW190.15 g/mol
LogP-1.10
Rot. Bonds4

About 2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione

2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione (PubChem CID 142473264) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is 2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione.

Molecular Properties

Compound Name2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione
PubChem CID142473264
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione
SMILESO=C1OC(O)(CCCCO)OC1=O
InChIInChI=1S/C7H10O6/c8-4-2-1-3-7(11)12-5(9)6(10)13-7/h8,11H,1-4H2
InChIKeySECKJGWVSAFCBW-UHFFFAOYSA-N
XLogP-1.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione?
The IUPAC name of 2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione (CID 142473264) is 2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione.
What is the SMILES notation for 2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione?
The canonical SMILES for 2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione is O=C1OC(O)(CCCCO)OC1=O.
What is the InChIKey of 2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione?
The InChIKey is SECKJGWVSAFCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6/c8-4-2-1-3-7(11)12-5(9)6(10)13-7/h8,11H,1-4H2.
What are the key properties of 2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione?
2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione has a molecular weight of 190.15 g/mol, XLogP of -1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-hydroxybutyl)-1,3-dioxolane-4,5-dione is sourced from PubChem (CID 142473264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).