(3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate

C14H20O5 — CID 173266553

IUPAC(3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate
SMILESCOc1cccc(C(=O)OOCCC(C)(C)OC)c1
InChIInChI=1S/C14H20O5/c1-14(2,17-4)8-9-18-19-13(15)11-6-5-7-12(10-11)16-3/h5-7,10H,8-9H2,1-4H3
InChIKeyYKGXWUBIKZXJGL-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.60
Rot. Bonds7

About (3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate

(3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate (PubChem CID 173266553) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate
PubChem CID173266553
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate
SMILESCOc1cccc(C(=O)OOCCC(C)(C)OC)c1
InChIInChI=1S/C14H20O5/c1-14(2,17-4)8-9-18-19-13(15)11-6-5-7-12(10-11)16-3/h5-7,10H,8-9H2,1-4H3
InChIKeyYKGXWUBIKZXJGL-UHFFFAOYSA-N
XLogP2.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate
CID 173267390
2-butoxyethyl 3-methoxybenzenecarboperoxoate
CID 173266917
(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
CID 107019178
(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403
2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone
CID 66233860
(4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate
CID 173267211
but-2-ynyl 3-methoxybenzoate
CID 166823882
(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
CID 106668652
3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
CID 2913040
3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
CID 116581079
1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate
CID 173265193
6-amino-1-(3-methoxyphenyl)-4,4-dimethylhexan-1-one
CID 116574825

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate (CID 173266553) is (3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate is COc1cccc(C(=O)OOCCC(C)(C)OC)c1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate?
The InChIKey is YKGXWUBIKZXJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-14(2,17-4)8-9-18-19-13(15)11-6-5-7-12(10-11)16-3/h5-7,10H,8-9H2,1-4H3.
What are the key properties of (3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate?
(3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate has a molecular weight of 268.31 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate is sourced from PubChem (CID 173266553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).