2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione

C5H7BO4 — CID 142048534

IUPAC2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione
SMILESCB1OC(=O)C(C)C(=O)O1
InChIInChI=1S/C5H7BO4/c1-3-4(7)9-6(2)10-5(3)8/h3H,1-2H3
InChIKeyQUGHKTSOLSCMMQ-UHFFFAOYSA-N
MW141.92 g/mol
LogP-0.16
Rot. Bonds

About 2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione

2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione (PubChem CID 142048534) has the molecular formula C5H7BO4 and a molecular weight of 141.92 g/mol. Its IUPAC name is 2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione.

Molecular Properties

Compound Name2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione
PubChem CID142048534
Molecular FormulaC5H7BO4
Molecular Weight141.92 g/mol
Exact Mass142.04
IUPAC Name2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione
SMILESCB1OC(=O)C(C)C(=O)O1
InChIInChI=1S/C5H7BO4/c1-3-4(7)9-6(2)10-5(3)8/h3H,1-2H3
InChIKeyQUGHKTSOLSCMMQ-UHFFFAOYSA-N
XLogP-0.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.92
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1,3,2-dioxathiane-4,6-dione
CID 90716489
2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid
CID 147341077
2-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 143678699
4-hydroxy-3-methyl-3H-furan-2-one
CID 70112781
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
2,2-dimethyl-1,3-dioxane-4,6-dione;2,2,5-trimethyl-1,3-dioxane-4,6-dione
CID 129105041
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(3R,4E)-4-ethylidene-3-methyloxetan-2-one
CID 134893121
(4E)-4-ethylidene-3-methyloxetan-2-one
CID 18720715

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione?
The IUPAC name of 2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione (CID 142048534) is 2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione.
What is the SMILES notation for 2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione?
The canonical SMILES for 2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione is CB1OC(=O)C(C)C(=O)O1.
What is the InChIKey of 2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione?
The InChIKey is QUGHKTSOLSCMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BO4/c1-3-4(7)9-6(2)10-5(3)8/h3H,1-2H3.
What are the key properties of 2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione?
2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione has a molecular weight of 141.92 g/mol, XLogP of -0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,3,2-dioxaborinane-4,6-dione is sourced from PubChem (CID 142048534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).