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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Related Compounds

2-hydroxy-2-(5-hydroxypentyl)-1,3-dioxolane-4,5-dione
CID 142473267
2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione
CID 139899991
4-hydroxy-4-pentyl-1,3-dioxetan-2-one
CID 142638506
2-hydroxy-2-(4-hydroxypentyl)-1,3-dioxonane-4,9-dione
CID 140574837
1',6,6'-trihydroxy-1-(4-hydroxybutyl)-2,2'-spirobi[3,9,10-trioxabicyclo[4.3.2]undecane]-4,4',8,8',11,11'-hexone
CID 140574800
5-(3-hydroxypropyl)-5-methyl-1,3-oxazolidin-2-one
CID 117158906
5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol
CID 46211086
2-hydroxy-2-(1-hydroxypentyl)-1,3-dioxolane-4,5-dione
CID 156716160
benzene;butane-1,4-diol
CID 141209769
6-hydroxy-2-(10-hydroxydecyl)-2-methyl-3H-chromen-4-one;6-hydroxy-2-(14-hydroxytetradecyl)-2-methyl-3H-chromen-4-one;6-hydroxy-2-(13-hydroxytridecyl)-2-methyl-3H-chromen-4-one;6-hydroxy-2-(11-hydroxyundecyl)-2-methyl-3H-chromen-4-one
CID 173079143
(2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one
CID 67533788
(6Z)-3-hydroxy-2-(2-hydroxyethyl)-3-(6-methylheptyl)-2H-1,4-dioxocine-5,8-dione
CID 140684233

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).