heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate

C18H32O10 — CID 140699791

IUPACheptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate
SMILESCCCCCCC(=O)OOC(=O)OOC(=O)C(CCCCC)C(O)C(O)CO
InChIInChI=1S/C18H32O10/c1-3-5-7-9-11-15(21)25-27-18(24)28-26-17(23)13(10-8-6-4-2)16(22)14(20)12-19/h13-14,16,19-20,22H,3-12H2,1-2H3
InChIKeyZNEWJRTWJZQSQQ-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.94
Rot. Bonds13

About heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate

heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate (PubChem CID 140699791) has the molecular formula C18H32O10 and a molecular weight of 408.44 g/mol. Its IUPAC name is heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate.

Molecular Properties

Compound Nameheptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate
PubChem CID140699791
Molecular FormulaC18H32O10
Molecular Weight408.44 g/mol
Exact Mass408.20
IUPAC Nameheptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate
SMILESCCCCCCC(=O)OOC(=O)OOC(=O)C(CCCCC)C(O)C(O)CO
InChIInChI=1S/C18H32O10/c1-3-5-7-9-11-15(21)25-27-18(24)28-26-17(23)13(10-8-6-4-2)16(22)14(20)12-19/h13-14,16,19-20,22H,3-12H2,1-2H3
InChIKeyZNEWJRTWJZQSQQ-UHFFFAOYSA-N
XLogP1.94
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.94
H-Bond Donors ≤ 53
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

acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate
CID 139994864
hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate
CID 141015368
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 158014556
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441
octanoyl 2-octyldodecaneperoxoate
CID 140895237
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441

Frequently Asked Questions

What is the IUPAC name of heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate?
The IUPAC name of heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate (CID 140699791) is heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate.
What is the SMILES notation for heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate?
The canonical SMILES for heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate is CCCCCCC(=O)OOC(=O)OOC(=O)C(CCCCC)C(O)C(O)CO.
What is the InChIKey of heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate?
The InChIKey is ZNEWJRTWJZQSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O10/c1-3-5-7-9-11-15(21)25-27-18(24)28-26-17(23)13(10-8-6-4-2)16(22)14(20)12-19/h13-14,16,19-20,22H,3-12H2,1-2H3.
What are the key properties of heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate?
heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate has a molecular weight of 408.44 g/mol, XLogP of 1.94, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoylperoxycarbonyl 2-(1,2,3-trihydroxypropyl)heptaneperoxoate is sourced from PubChem (CID 140699791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).