butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate

C14H20O6 — CID 173267443

IUPACbutan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate
SMILESCCC(C)OOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H20O6/c1-6-9(2)19-20-14(15)10-7-11(16-3)13(18-5)12(8-10)17-4/h7-9H,6H2,1-5H3
InChIKeyNPKVYNNFWMHYPB-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.60
Rot. Bonds7

About butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate

butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate (PubChem CID 173267443) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate.

Molecular Properties

Compound Namebutan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate
PubChem CID173267443
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namebutan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate
SMILESCCC(C)OOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H20O6/c1-6-9(2)19-20-14(15)10-7-11(16-3)13(18-5)12(8-10)17-4/h7-9H,6H2,1-5H3
InChIKeyNPKVYNNFWMHYPB-UHFFFAOYSA-N
XLogP2.60
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,5-dimethoxybenzenecarboperoxoate
CID 173266268
butan-2-yl 2,5-dimethoxybenzenecarboperoxoate
CID 173265640
butan-2-yl 2,6-dimethoxybenzenecarboperoxoate
CID 173266233
butan-2-yl 2-methoxybenzenecarboperoxoate
CID 173265515
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide
CID 40584793
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
2-oxobutanoyl 3,4,5-trimethoxybenzoate
CID 88749228
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
(3,4,5-trimethoxyphenyl) 2-methylbutanoate
CID 91873545
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201445

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate?
The IUPAC name of butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate (CID 173267443) is butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate.
What is the SMILES notation for butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate?
The canonical SMILES for butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate is CCC(C)OOC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate?
The InChIKey is NPKVYNNFWMHYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-6-9(2)19-20-14(15)10-7-11(16-3)13(18-5)12(8-10)17-4/h7-9H,6H2,1-5H3.
What are the key properties of butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate?
butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate has a molecular weight of 284.31 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate is sourced from PubChem (CID 173267443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).