2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione

C7H10O5 — CID 139899991

IUPAC2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione
SMILESCCCCC1(O)OC(=O)C(=O)O1
InChIInChI=1S/C7H10O5/c1-2-3-4-7(10)11-5(8)6(9)12-7/h10H,2-4H2,1H3
InChIKeyKSJQFGMVJSFSMV-UHFFFAOYSA-N
MW174.15 g/mol
LogP-0.08
Rot. Bonds3

About 2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione

2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione (PubChem CID 139899991) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione.

Molecular Properties

Compound Name2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione
PubChem CID139899991
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione
SMILESCCCCC1(O)OC(=O)C(=O)O1
InChIInChI=1S/C7H10O5/c1-2-3-4-7(10)11-5(8)6(9)12-7/h10H,2-4H2,1H3
InChIKeyKSJQFGMVJSFSMV-UHFFFAOYSA-N
XLogP-0.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione?
The IUPAC name of 2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione (CID 139899991) is 2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione.
What is the SMILES notation for 2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione?
The canonical SMILES for 2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione is CCCCC1(O)OC(=O)C(=O)O1.
What is the InChIKey of 2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione?
The InChIKey is KSJQFGMVJSFSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-2-3-4-7(10)11-5(8)6(9)12-7/h10H,2-4H2,1H3.
What are the key properties of 2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione?
2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione has a molecular weight of 174.15 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione is sourced from PubChem (CID 139899991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).