2-ethylhexanoyl 4-methylbenzenecarboperoxoate

C16H22O4 — CID 154000773

IUPAC2-ethylhexanoyl 4-methylbenzenecarboperoxoate
SMILESCCCCC(CC)C(=O)OOC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O4/c1-4-6-7-13(5-2)15(17)19-20-16(18)14-10-8-12(3)9-11-14/h8-11,13H,4-7H2,1-3H3
InChIKeyVHKFEIHABMFIII-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.83
Rot. Bonds6

About 2-ethylhexanoyl 4-methylbenzenecarboperoxoate

2-ethylhexanoyl 4-methylbenzenecarboperoxoate (PubChem CID 154000773) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-ethylhexanoyl 4-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name2-ethylhexanoyl 4-methylbenzenecarboperoxoate
PubChem CID154000773
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-ethylhexanoyl 4-methylbenzenecarboperoxoate
SMILESCCCCC(CC)C(=O)OOC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O4/c1-4-6-7-13(5-2)15(17)19-20-16(18)14-10-8-12(3)9-11-14/h8-11,13H,4-7H2,1-3H3
InChIKeyVHKFEIHABMFIII-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate
CID 159658456
1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate
CID 174783288
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate
CID 173266637
phenyl 2-ethylhexanoate
CID 11106897
hexane;methyl 4-methylbenzoate
CID 143689226
2-bromohexanoyl benzenecarboperoxoate
CID 19863301
2-ethylhexanoic acid;toluene
CID 67379128
triacontyl 4-methylbenzoate
CID 151561667
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate
CID 165352471
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanoyl 4-methylbenzenecarboperoxoate?
The IUPAC name of 2-ethylhexanoyl 4-methylbenzenecarboperoxoate (CID 154000773) is 2-ethylhexanoyl 4-methylbenzenecarboperoxoate.
What is the SMILES notation for 2-ethylhexanoyl 4-methylbenzenecarboperoxoate?
The canonical SMILES for 2-ethylhexanoyl 4-methylbenzenecarboperoxoate is CCCCC(CC)C(=O)OOC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-ethylhexanoyl 4-methylbenzenecarboperoxoate?
The InChIKey is VHKFEIHABMFIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-6-7-13(5-2)15(17)19-20-16(18)14-10-8-12(3)9-11-14/h8-11,13H,4-7H2,1-3H3.
What are the key properties of 2-ethylhexanoyl 4-methylbenzenecarboperoxoate?
2-ethylhexanoyl 4-methylbenzenecarboperoxoate has a molecular weight of 278.35 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanoyl 4-methylbenzenecarboperoxoate is sourced from PubChem (CID 154000773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).