5-tert-butyl-5-hydroxyoxolane-2,3-dione

C8H12O4 — CID 546373

IUPAC5-tert-butyl-5-hydroxyoxolane-2,3-dione
SMILESCC(C)(C)C1(O)CC(=O)C(=O)O1
InChIInChI=1S/C8H12O4/c1-7(2,3)8(11)4-5(9)6(10)12-8/h11H,4H2,1-3H3
InChIKeyLUUCVUYIHUNBJR-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.24
Rot. Bonds

About 5-tert-butyl-5-hydroxyoxolane-2,3-dione

5-tert-butyl-5-hydroxyoxolane-2,3-dione (PubChem CID 546373) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 5-tert-butyl-5-hydroxyoxolane-2,3-dione.

Molecular Properties

Compound Name5-tert-butyl-5-hydroxyoxolane-2,3-dione
PubChem CID546373
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name5-tert-butyl-5-hydroxyoxolane-2,3-dione
SMILESCC(C)(C)C1(O)CC(=O)C(=O)O1
InChIInChI=1S/C8H12O4/c1-7(2,3)8(11)4-5(9)6(10)12-8/h11H,4H2,1-3H3
InChIKeyLUUCVUYIHUNBJR-UHFFFAOYSA-N
XLogP0.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-tert-butyl-3-methyl-4H-1,2-oxazol-5-ol
CID 40523018
(2S)-2-hydroxy-5,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-3H-chromen-4-one
CID 951344
5,5-dipropyloxolane-2,3-dione
CID 54270055
(3R)-3-hydroxy-3-(trifluoromethyl)-2H-benzo[f]chromen-1-one
CID 830125
(5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
CID 135045154
2-tert-butyl-5-hydroxy-2-methyl-5-(trifluoromethyl)oxolan-3-one
CID 2880692
(2R,5S)-2-tert-butyl-5-hydroxy-2-methyl-5-(trifluoromethyl)oxolan-3-one
CID 699731
(2S)-2-hydroxy-6-methyl-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one
CID 867525
1,4-ditert-butyl-2,5-dioxabicyclo[2.2.1]heptane-3,6-dione
CID 14172681
2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one
CID 10490928
7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one
CID 1042676
6a-tert-butyl-3a,4-dihydro-3H-furo[2,3-b]furan-2,5-dione
CID 138967150

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-5-hydroxyoxolane-2,3-dione?
The IUPAC name of 5-tert-butyl-5-hydroxyoxolane-2,3-dione (CID 546373) is 5-tert-butyl-5-hydroxyoxolane-2,3-dione.
What is the SMILES notation for 5-tert-butyl-5-hydroxyoxolane-2,3-dione?
The canonical SMILES for 5-tert-butyl-5-hydroxyoxolane-2,3-dione is CC(C)(C)C1(O)CC(=O)C(=O)O1.
What is the InChIKey of 5-tert-butyl-5-hydroxyoxolane-2,3-dione?
The InChIKey is LUUCVUYIHUNBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-7(2,3)8(11)4-5(9)6(10)12-8/h11H,4H2,1-3H3.
What are the key properties of 5-tert-butyl-5-hydroxyoxolane-2,3-dione?
5-tert-butyl-5-hydroxyoxolane-2,3-dione has a molecular weight of 172.18 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-5-hydroxyoxolane-2,3-dione is sourced from PubChem (CID 546373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).