2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid

C10H19BiO5 — CID 174895464

IUPAC2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid
SMILESC=C(C)C(=O)OO.CC(C)C(C)([BiH2])C(=O)O
InChIInChI=1S/C6H11O2.C4H6O3.Bi.2H/c1-4(2)5(3)6(7)8;1-3(2)4(5)7-6;;;/h4H,1-3H3,(H,7,8);6H,1H2,2H3;;;
InChIKeyHGEFANCEWBHJGY-UHFFFAOYSA-N
MW428.24 g/mol
LogP1.12
Rot. Bonds3

About 2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid

2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid (PubChem CID 174895464) has the molecular formula C10H19BiO5 and a molecular weight of 428.24 g/mol. Its IUPAC name is 2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid.

Molecular Properties

Compound Name2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid
PubChem CID174895464
Molecular FormulaC10H19BiO5
Molecular Weight428.24 g/mol
Exact Mass428.10
IUPAC Name2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid
SMILESC=C(C)C(=O)OO.CC(C)C(C)([BiH2])C(=O)O
InChIInChI=1S/C6H11O2.C4H6O3.Bi.2H/c1-4(2)5(3)6(7)8;1-3(2)4(5)7-6;;;/h4H,1-3H3,(H,7,8);6H,1H2,2H3;;;
InChIKeyHGEFANCEWBHJGY-UHFFFAOYSA-N
XLogP1.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-eneperoxoic acid;propane-1,2-diol
CID 87451287
cyclobutane;2-methylprop-2-eneperoxoic acid
CID 174582061
ethane-1,2-diol;2-methylprop-2-eneperoxoic acid
CID 87450882
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
3-amino-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)butanoic acid
CID 87528916
2-methylprop-2-enoyl 2,2,3-trimethylbutanoate
CID 101145918
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylprop-2-eneperoxoic acid;2-methylprop-2-enoic acid
CID 87881938
2-methylprop-2-enoic acid;(4,4,4-trifluoro-2,3-dimethylbutan-2-yl) 2-methylprop-2-enoate
CID 159858483
propan-2-yl 2-methylprop-2-enoate
CID 146421311
2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid
CID 88579591
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547

Frequently Asked Questions

What is the IUPAC name of 2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid?
The IUPAC name of 2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid (CID 174895464) is 2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid.
What is the SMILES notation for 2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid?
The canonical SMILES for 2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid is C=C(C)C(=O)OO.CC(C)C(C)([BiH2])C(=O)O.
What is the InChIKey of 2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid?
The InChIKey is HGEFANCEWBHJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O2.C4H6O3.Bi.2H/c1-4(2)5(3)6(7)8;1-3(2)4(5)7-6;;;/h4H,1-3H3,(H,7,8);6H,1H2,2H3;;;.
What are the key properties of 2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid?
2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid has a molecular weight of 428.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid is sourced from PubChem (CID 174895464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).