benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one

C25H32O10 — CID 174331561

IUPACbenzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one
SMILESCCCCCC(=O)C(O)C(O)C(O)C(O)CO.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O4.C11H22O6/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-2-3-4-5-7(13)9(15)11(17)10(16)8(14)6-12/h1-10H;8-12,14-17H,2-6H2,1H3
InChIKeyIXTIDQANZLPZIC-UHFFFAOYSA-N
MW492.52 g/mol
LogP1.19
Rot. Bonds11

About benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one

benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one (PubChem CID 174331561) has the molecular formula C25H32O10 and a molecular weight of 492.52 g/mol. Its IUPAC name is benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one.

Molecular Properties

Compound Namebenzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one
PubChem CID174331561
Molecular FormulaC25H32O10
Molecular Weight492.52 g/mol
Exact Mass492.20
IUPAC Namebenzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one
SMILESCCCCCC(=O)C(O)C(O)C(O)C(O)CO.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O4.C11H22O6/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-2-3-4-5-7(13)9(15)11(17)10(16)8(14)6-12/h1-10H;8-12,14-17H,2-6H2,1H3
InChIKeyIXTIDQANZLPZIC-UHFFFAOYSA-N
XLogP1.19
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxytetracosan-7-one
CID 141256889
(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one
CID 175836941
(6R,7S,8S,9R)-6,7,8,9,10-pentahydroxydecan-5-one
CID 139765419
oxalonitrile;1,2,3,4,5-pentahydroxyundecan-6-one
CID 175060803
benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160746741
(5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one
CID 141065918
(2R,3S,4R)-1,2,3,4-tetrahydroxynonan-5-one
CID 141072155
(2R,3R,4S,5R)-14-deuterio-1,2,3,4,5-pentahydroxytetradecan-6-one
CID 141214984

Frequently Asked Questions

What is the IUPAC name of benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one?
The IUPAC name of benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one (CID 174331561) is benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one.
What is the SMILES notation for benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one?
The canonical SMILES for benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one is CCCCCC(=O)C(O)C(O)C(O)C(O)CO.O=C(OOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one?
The InChIKey is IXTIDQANZLPZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.C11H22O6/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-2-3-4-5-7(13)9(15)11(17)10(16)8(14)6-12/h1-10H;8-12,14-17H,2-6H2,1H3.
What are the key properties of benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one?
benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one has a molecular weight of 492.52 g/mol, XLogP of 1.19, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzenecarboperoxoate;1,2,3,4,5-pentahydroxyundecan-6-one is sourced from PubChem (CID 174331561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).