(1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate

C15H16O3 — CID 141036052

IUPAC(1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate
SMILESCC1=CC=CC(C)(OOC(=O)c2ccccc2)C1
InChIInChI=1S/C15H16O3/c1-12-7-6-10-15(2,11-12)18-17-14(16)13-8-4-3-5-9-13/h3-10H,11H2,1-2H3
InChIKeyJBRHOJPMODLXMY-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.44
Rot. Bonds3

About (1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate

(1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate (PubChem CID 141036052) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate.

Molecular Properties

Compound Name(1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate
PubChem CID141036052
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate
SMILESCC1=CC=CC(C)(OOC(=O)c2ccccc2)C1
InChIInChI=1S/C15H16O3/c1-12-7-6-10-15(2,11-12)18-17-14(16)13-8-4-3-5-9-13/h3-10H,11H2,1-2H3
InChIKeyJBRHOJPMODLXMY-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate 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

argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
(1-methylcyclohexyl)oxy benzenecarboperoxoate
CID 88511875
benzoyl benzenecarboperoxoate;1-phenylethanone
CID 158043567
(1-methylcyclopropyl) benzoate
CID 14416714
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate
CID 91997093
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
acetylperoxy benzenecarboperoxoate
CID 154134678
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate?
The IUPAC name of (1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate (CID 141036052) is (1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate.
What is the SMILES notation for (1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate?
The canonical SMILES for (1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate is CC1=CC=CC(C)(OOC(=O)c2ccccc2)C1.
What is the InChIKey of (1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate?
The InChIKey is JBRHOJPMODLXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-12-7-6-10-15(2,11-12)18-17-14(16)13-8-4-3-5-9-13/h3-10H,11H2,1-2H3.
What are the key properties of (1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate?
(1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate has a molecular weight of 244.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate is sourced from PubChem (CID 141036052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).