dodecyl 2-methylbenzenecarboperoxoate

C20H32O3 — CID 174623271

IUPACdodecyl 2-methylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCOOC(=O)c1ccccc1C
InChIInChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-14-17-22-23-20(21)19-16-13-12-15-18(19)2/h12-13,15-16H,3-11,14,17H2,1-2H3
InChIKeyBFMAJXIGQXIIHC-UHFFFAOYSA-N
MW320.47 g/mol
LogP6.00
Rot. Bonds13

About dodecyl 2-methylbenzenecarboperoxoate

dodecyl 2-methylbenzenecarboperoxoate (PubChem CID 174623271) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is dodecyl 2-methylbenzenecarboperoxoate.

Molecular Properties

Compound Namedodecyl 2-methylbenzenecarboperoxoate
PubChem CID174623271
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Namedodecyl 2-methylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCOOC(=O)c1ccccc1C
InChIInChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-14-17-22-23-20(21)19-16-13-12-15-18(19)2/h12-13,15-16H,3-11,14,17H2,1-2H3
InChIKeyBFMAJXIGQXIIHC-UHFFFAOYSA-N
XLogP6.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 56.00
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'}

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Related Compounds

tridecyl 2-methylbenzoate
CID 530568
hexyl 2,4-dimethylbenzenecarboperoxoate
CID 173265599
2-nonoxyethyl 2-methylbenzoate
CID 140608638
tetradecan-5-yl 2-methylbenzoate
CID 531583
cerium;pentyl benzenecarboperoxoate
CID 159802548
bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate
CID 175411464
butyl 2-tert-butylbenzenecarboperoxoate
CID 175803768
2,2-dimethylpropyl 2-methylbenzenecarboperoxoate
CID 173265611
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-methylbenzenecarboperoxoate?
The IUPAC name of dodecyl 2-methylbenzenecarboperoxoate (CID 174623271) is dodecyl 2-methylbenzenecarboperoxoate.
What is the SMILES notation for dodecyl 2-methylbenzenecarboperoxoate?
The canonical SMILES for dodecyl 2-methylbenzenecarboperoxoate is CCCCCCCCCCCCOOC(=O)c1ccccc1C.
What is the InChIKey of dodecyl 2-methylbenzenecarboperoxoate?
The InChIKey is BFMAJXIGQXIIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-14-17-22-23-20(21)19-16-13-12-15-18(19)2/h12-13,15-16H,3-11,14,17H2,1-2H3.
What are the key properties of dodecyl 2-methylbenzenecarboperoxoate?
dodecyl 2-methylbenzenecarboperoxoate has a molecular weight of 320.47 g/mol, XLogP of 6.00, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methylbenzenecarboperoxoate is sourced from PubChem (CID 174623271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).