3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate

C14H20O6 — CID 173267382

IUPAC3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate
SMILESCOc1cccc(OC)c1C(=O)OOCCC(C)OC
InChIInChI=1S/C14H20O6/c1-10(16-2)8-9-19-20-14(15)13-11(17-3)6-5-7-12(13)18-4/h5-7,10H,8-9H2,1-4H3
InChIKeyDFEJJRJXWJIFKW-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.22
Rot. Bonds8

About 3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate

3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate (PubChem CID 173267382) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate.

Molecular Properties

Compound Name3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate
PubChem CID173267382
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate
SMILESCOc1cccc(OC)c1C(=O)OOCCC(C)OC
InChIInChI=1S/C14H20O6/c1-10(16-2)8-9-19-20-14(15)13-11(17-3)6-5-7-12(13)18-4/h5-7,10H,8-9H2,1-4H3
InChIKeyDFEJJRJXWJIFKW-UHFFFAOYSA-N
XLogP2.22
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethoxyphenyl)-4-methoxypentan-1-one
CID 105134620
3-methoxybutyl 4-methylbenzenecarboperoxoate
CID 173267528
butan-2-yl 2,6-dimethoxybenzenecarboperoxoate
CID 173266233
3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
CID 4829079
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
acetyl 2,6-dimethoxybenzoate
CID 57154954
[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
CID 2513611
tris[(2,6-dimethoxybenzoyl)oxy]plumbyl 2,6-dimethoxybenzoate
CID 16688900
(2,6-dimethoxybenzoyl) 2,6-dimethoxybenzoate;2,4,4-trimethylpentylphosphane
CID 146450949
2-methoxyethyl 3-(2,6-dimethoxybenzoyl)-2,4-dimethyl-2-phosphorosopentaneperoxoate
CID 87923377
methyl 2-methoxy-6-methoxycarbonyloxybenzoate
CID 174850482
(2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one
CID 102019504

Frequently Asked Questions

What is the IUPAC name of 3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate?
The IUPAC name of 3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate (CID 173267382) is 3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate.
What is the SMILES notation for 3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate?
The canonical SMILES for 3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate is COc1cccc(OC)c1C(=O)OOCCC(C)OC.
What is the InChIKey of 3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate?
The InChIKey is DFEJJRJXWJIFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-10(16-2)8-9-19-20-14(15)13-11(17-3)6-5-7-12(13)18-4/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate?
3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate has a molecular weight of 284.31 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl 2,6-dimethoxybenzenecarboperoxoate is sourced from PubChem (CID 173267382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).