octan-2-yl 4-tert-butylbenzenecarboperoxoate

C19H30O3 — CID 173266684

IUPACoctan-2-yl 4-tert-butylbenzenecarboperoxoate
SMILESCCCCCCC(C)OOC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H30O3/c1-6-7-8-9-10-15(2)21-22-18(20)16-11-13-17(14-12-16)19(3,4)5/h11-15H,6-10H2,1-5H3
InChIKeySWHRETPSIKWONT-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.43
Rot. Bonds8

About octan-2-yl 4-tert-butylbenzenecarboperoxoate

octan-2-yl 4-tert-butylbenzenecarboperoxoate (PubChem CID 173266684) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is octan-2-yl 4-tert-butylbenzenecarboperoxoate.

Molecular Properties

Compound Nameoctan-2-yl 4-tert-butylbenzenecarboperoxoate
PubChem CID173266684
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Nameoctan-2-yl 4-tert-butylbenzenecarboperoxoate
SMILESCCCCCCC(C)OOC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H30O3/c1-6-7-8-9-10-15(2)21-22-18(20)16-11-13-17(14-12-16)19(3,4)5/h11-15H,6-10H2,1-5H3
InChIKeySWHRETPSIKWONT-UHFFFAOYSA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 octan-2-yl 4-tert-butylbenzenecarboperoxoate 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

1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate
CID 139901079
octan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173266449
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
tridecyl 4-tert-butylbenzoate
CID 91724016
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate
CID 141373807
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate
CID 173267626
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-tert-butylbenzenecarboperoxoate?
The IUPAC name of octan-2-yl 4-tert-butylbenzenecarboperoxoate (CID 173266684) is octan-2-yl 4-tert-butylbenzenecarboperoxoate.
What is the SMILES notation for octan-2-yl 4-tert-butylbenzenecarboperoxoate?
The canonical SMILES for octan-2-yl 4-tert-butylbenzenecarboperoxoate is CCCCCCC(C)OOC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of octan-2-yl 4-tert-butylbenzenecarboperoxoate?
The InChIKey is SWHRETPSIKWONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-6-7-8-9-10-15(2)21-22-18(20)16-11-13-17(14-12-16)19(3,4)5/h11-15H,6-10H2,1-5H3.
What are the key properties of octan-2-yl 4-tert-butylbenzenecarboperoxoate?
octan-2-yl 4-tert-butylbenzenecarboperoxoate has a molecular weight of 306.45 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-tert-butylbenzenecarboperoxoate is sourced from PubChem (CID 173266684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).