(3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate

C15H22O4 — CID 173267390

IUPAC(3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate
SMILESCOC(C)(C)CCOOC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H22O4/c1-11-8-12(2)10-13(9-11)14(16)19-18-7-6-15(3,4)17-5/h8-10H,6-7H2,1-5H3
InChIKeyZNNNGQICFYGQGX-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.21
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate

(3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate (PubChem CID 173267390) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate
PubChem CID173267390
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate
SMILESCOC(C)(C)CCOOC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H22O4/c1-11-8-12(2)10-13(9-11)14(16)19-18-7-6-15(3,4)17-5/h8-10H,6-7H2,1-5H3
InChIKeyZNNNGQICFYGQGX-UHFFFAOYSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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) 3,5-dimethylbenzenecarboperoxoate 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-methoxybenzenecarboperoxoate
CID 173266553
2-(3,5-dimethylphenyl)-5-methoxy-5-methylhexan-2-ol
CID 103035237
(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403
1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one
CID 103024524
1-(3-bromo-5-methylphenyl)-4-methoxy-4-methylpentan-1-one
CID 103024457
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
3-(3-methoxy-3-methylbutoxy)-5-methylaniline
CID 106664947
(3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate
CID 102979041
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
CID 11780991
(3-methoxy-3-methylbutoxy) (3-methoxy-3-methylbutoxy)carbonylperoxy carbonate
CID 158323138
(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate
CID 102979053
4,4-dimethylpentyl 3-amino-5-methylbenzoate
CID 114210100

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate (CID 173267390) is (3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate is COC(C)(C)CCOOC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate?
The InChIKey is ZNNNGQICFYGQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-11-8-12(2)10-13(9-11)14(16)19-18-7-6-15(3,4)17-5/h8-10H,6-7H2,1-5H3.
What are the key properties of (3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate?
(3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate has a molecular weight of 266.34 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 173267390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).