benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate

C28H38O7 — CID 159658456

IUPACbenzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate
SMILESCCCCCCOOC(=O)C(CC)CCCC.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O4.C14H28O3/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-4-7-9-10-12-16-17-14(15)13(6-3)11-8-5-2/h1-10H;13H,4-12H2,1-3H3
InChIKeyMSMAUFZCDUFBEP-UHFFFAOYSA-N
MW486.61 g/mol
LogP6.87
Rot. Bonds13

About benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate

benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate (PubChem CID 159658456) has the molecular formula C28H38O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate.

Molecular Properties

Compound Namebenzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate
PubChem CID159658456
Molecular FormulaC28H38O7
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Namebenzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate
SMILESCCCCCCOOC(=O)C(CC)CCCC.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O4.C14H28O3/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-4-7-9-10-12-16-17-14(15)13(6-3)11-8-5-2/h1-10H;13H,4-12H2,1-3H3
InChIKeyMSMAUFZCDUFBEP-UHFFFAOYSA-N
XLogP6.87
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

cerium;pentyl benzenecarboperoxoate
CID 159802548
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
2-ethylhexanoyl 4-methylbenzenecarboperoxoate
CID 154000773
1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate
CID 165352471
hexyl benzoate
CID 23235
phenyl 2-ethyloctanoate
CID 54211656
phenyl 2-ethylhexanoate
CID 11106897
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
2-bromohexanoyl benzenecarboperoxoate
CID 19863301
benzenecarboperoxoic acid;butyl benzenecarboperoxoate
CID 87774201

Frequently Asked Questions

What is the IUPAC name of benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate?
The IUPAC name of benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate (CID 159658456) is benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate.
What is the SMILES notation for benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate?
The canonical SMILES for benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate is CCCCCCOOC(=O)C(CC)CCCC.O=C(OOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate?
The InChIKey is MSMAUFZCDUFBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.C14H28O3/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-4-7-9-10-12-16-17-14(15)13(6-3)11-8-5-2/h1-10H;13H,4-12H2,1-3H3.
What are the key properties of benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate?
benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate has a molecular weight of 486.61 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate is sourced from PubChem (CID 159658456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).