cyclobutane;2-methylprop-2-eneperoxoic acid

C8H14O3 — CID 174582061

IUPACcyclobutane;2-methylprop-2-eneperoxoic acid
SMILESC1CCC1.C=C(C)C(=O)OO
InChIInChI=1S/C4H6O3.C4H8/c1-3(2)4(5)7-6;1-2-4-3-1/h6H,1H2,2H3;1-4H2
InChIKeyUKONTMGKLAGVNN-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.14
Rot. Bonds1

About cyclobutane;2-methylprop-2-eneperoxoic acid

cyclobutane;2-methylprop-2-eneperoxoic acid (PubChem CID 174582061) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is cyclobutane;2-methylprop-2-eneperoxoic acid.

Molecular Properties

Compound Namecyclobutane;2-methylprop-2-eneperoxoic acid
PubChem CID174582061
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namecyclobutane;2-methylprop-2-eneperoxoic acid
SMILESC1CCC1.C=C(C)C(=O)OO
InChIInChI=1S/C4H6O3.C4H8/c1-3(2)4(5)7-6;1-2-4-3-1/h6H,1H2,2H3;1-4H2
InChIKeyUKONTMGKLAGVNN-UHFFFAOYSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethane-1,2-diol;2-methylprop-2-eneperoxoic acid
CID 87450882
2-methylprop-2-eneperoxoic acid;oxepan-2-one
CID 87105082
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
2-methylprop-2-eneperoxoic acid;propane-1,2-diol
CID 87451287
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
cyclohexane;2-methylprop-2-enoic acid
CID 66795649
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
cyclobutane;methoxymethane;bis(2-methylprop-2-enoic acid)
CID 68948425
cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 174857281
2-bismuthanyl-2,3-dimethylbutanoic acid;2-methylprop-2-eneperoxoic acid
CID 174895464

Frequently Asked Questions

What is the IUPAC name of cyclobutane;2-methylprop-2-eneperoxoic acid?
The IUPAC name of cyclobutane;2-methylprop-2-eneperoxoic acid (CID 174582061) is cyclobutane;2-methylprop-2-eneperoxoic acid.
What is the SMILES notation for cyclobutane;2-methylprop-2-eneperoxoic acid?
The canonical SMILES for cyclobutane;2-methylprop-2-eneperoxoic acid is C1CCC1.C=C(C)C(=O)OO.
What is the InChIKey of cyclobutane;2-methylprop-2-eneperoxoic acid?
The InChIKey is UKONTMGKLAGVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C4H8/c1-3(2)4(5)7-6;1-2-4-3-1/h6H,1H2,2H3;1-4H2.
What are the key properties of cyclobutane;2-methylprop-2-eneperoxoic acid?
cyclobutane;2-methylprop-2-eneperoxoic acid has a molecular weight of 158.20 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;2-methylprop-2-eneperoxoic acid is sourced from PubChem (CID 174582061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).