butan-1-ol;methyl ethaneperoxoate

C7H16O4 — CID 88764888

IUPACbutan-1-ol;methyl ethaneperoxoate
SMILESCCCCO.COOC(C)=O
InChIInChI=1S/C4H10O.C3H6O3/c1-2-3-4-5;1-3(4)6-5-2/h5H,2-4H2,1H3;1-2H3
InChIKeyAVLSWJHEZYSNIA-UHFFFAOYSA-N
MW164.20 g/mol
LogP0.89
Rot. Bonds3

About butan-1-ol;methyl ethaneperoxoate

butan-1-ol;methyl ethaneperoxoate (PubChem CID 88764888) has the molecular formula C7H16O4 and a molecular weight of 164.20 g/mol. Its IUPAC name is butan-1-ol;methyl ethaneperoxoate.

Molecular Properties

Compound Namebutan-1-ol;methyl ethaneperoxoate
PubChem CID88764888
Molecular FormulaC7H16O4
Molecular Weight164.20 g/mol
Exact Mass164.10
IUPAC Namebutan-1-ol;methyl ethaneperoxoate
SMILESCCCCO.COOC(C)=O
InChIInChI=1S/C4H10O.C3H6O3/c1-2-3-4-5;1-3(4)6-5-2/h5H,2-4H2,1H3;1-2H3
InChIKeyAVLSWJHEZYSNIA-UHFFFAOYSA-N
XLogP0.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(butan-1-ol);hafnium;bis(propan-2-one)
CID 174752199
λ2-plumbane;methyl ethaneperoxoate
CID 173188596
methane;methyl ethaneperoxoate
CID 158693501
butan-1-ol;ethyl acetate;hydrate
CID 19878091
butan-1-ol;1,2-dimethoxyethane
CID 86595378
butan-1-ol;4-hydroxybutyl acetate
CID 141004053
butan-1-ol
CID 20532113
(1,2,3,4-13C4)butan-1-ol
CID 71309697
butan-1-ol;pentane-2,4-dione
CID 172713132
alumane;butan-1-ol;methyl 3-oxobutanoate
CID 174784278
butan-1-ol;ethoxyethane;ethyl acetate
CID 87367562
butan-1-ol;pentane-2,4-dione;zirconium
CID 157243512

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;methyl ethaneperoxoate?
The IUPAC name of butan-1-ol;methyl ethaneperoxoate (CID 88764888) is butan-1-ol;methyl ethaneperoxoate.
What is the SMILES notation for butan-1-ol;methyl ethaneperoxoate?
The canonical SMILES for butan-1-ol;methyl ethaneperoxoate is CCCCO.COOC(C)=O.
What is the InChIKey of butan-1-ol;methyl ethaneperoxoate?
The InChIKey is AVLSWJHEZYSNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C3H6O3/c1-2-3-4-5;1-3(4)6-5-2/h5H,2-4H2,1H3;1-2H3.
What are the key properties of butan-1-ol;methyl ethaneperoxoate?
butan-1-ol;methyl ethaneperoxoate has a molecular weight of 164.20 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;methyl ethaneperoxoate is sourced from PubChem (CID 88764888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).