butan-2-yl 2-methoxybenzenecarboperoxoate

C12H16O4 — CID 173265515

IUPACbutan-2-yl 2-methoxybenzenecarboperoxoate
SMILESCCC(C)OOC(=O)c1ccccc1OC
InChIInChI=1S/C12H16O4/c1-4-9(2)15-16-12(13)10-7-5-6-8-11(10)14-3/h5-9H,4H2,1-3H3
InChIKeyAGWXCIVKTYYQSC-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.58
Rot. Bonds5

About butan-2-yl 2-methoxybenzenecarboperoxoate

butan-2-yl 2-methoxybenzenecarboperoxoate (PubChem CID 173265515) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is butan-2-yl 2-methoxybenzenecarboperoxoate.

Molecular Properties

Compound Namebutan-2-yl 2-methoxybenzenecarboperoxoate
PubChem CID173265515
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namebutan-2-yl 2-methoxybenzenecarboperoxoate
SMILESCCC(C)OOC(=O)c1ccccc1OC
InChIInChI=1S/C12H16O4/c1-4-9(2)15-16-12(13)10-7-5-6-8-11(10)14-3/h5-9H,4H2,1-3H3
InChIKeyAGWXCIVKTYYQSC-UHFFFAOYSA-N
XLogP2.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
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

butan-2-yl 2,6-dimethoxybenzenecarboperoxoate
CID 173266233
butan-2-yl 2,5-dimethoxybenzenecarboperoxoate
CID 173265640
butan-2-yl 2-butylbenzenecarboperoxoate
CID 157231967
butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate
CID 173267443
octan-2-yl 2,3-dimethoxybenzenecarboperoxoate
CID 173267701
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
(4-butan-2-ylphenyl) 2-methoxybenzoate
CID 23011207
ethane;methyl 2-methoxybenzoate
CID 178037044
N-butan-2-yl-2-methoxybenzamide
CID 3117660
propan-2-yl 2,3-dimethoxybenzenecarboperoxoate
CID 173267428
butan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173266268

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-methoxybenzenecarboperoxoate?
The IUPAC name of butan-2-yl 2-methoxybenzenecarboperoxoate (CID 173265515) is butan-2-yl 2-methoxybenzenecarboperoxoate.
What is the SMILES notation for butan-2-yl 2-methoxybenzenecarboperoxoate?
The canonical SMILES for butan-2-yl 2-methoxybenzenecarboperoxoate is CCC(C)OOC(=O)c1ccccc1OC.
What is the InChIKey of butan-2-yl 2-methoxybenzenecarboperoxoate?
The InChIKey is AGWXCIVKTYYQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-9(2)15-16-12(13)10-7-5-6-8-11(10)14-3/h5-9H,4H2,1-3H3.
What are the key properties of butan-2-yl 2-methoxybenzenecarboperoxoate?
butan-2-yl 2-methoxybenzenecarboperoxoate has a molecular weight of 224.26 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-methoxybenzenecarboperoxoate is sourced from PubChem (CID 173265515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).