(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate

C50H92O10 — CID 141081907

IUPAC(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate
SMILESCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC(OC(=O)CCCCCCC)(OC(=O)CCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C50H92O10/c1-5-9-13-17-20-24-30-36-42-48(54)59-60-49(55)43-37-31-25-21-22-26-32-38-44-50(56-45(51)39-33-27-16-12-8-4,57-46(52)40-34-28-19-15-11-7-3)58-47(53)41-35-29-23-18-14-10-6-2/h5-44H2,1-4H3
InChIKeyDMIUHTUEMFETGL-UHFFFAOYSA-N
MW853.28 g/mol
LogP14.95
Rot. Bonds44

About (1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate

(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate (PubChem CID 141081907) has the molecular formula C50H92O10 and a molecular weight of 853.28 g/mol. Its IUPAC name is (1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate.

Molecular Properties

Compound Name(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate
PubChem CID141081907
Molecular FormulaC50H92O10
Molecular Weight853.28 g/mol
Exact Mass852.67
IUPAC Name(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate
SMILESCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC(OC(=O)CCCCCCC)(OC(=O)CCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C50H92O10/c1-5-9-13-17-20-24-30-36-42-48(54)59-60-49(55)43-37-31-25-21-22-26-32-38-44-50(56-45(51)39-33-27-16-12-8-4,57-46(52)40-34-28-19-15-11-7-3)58-47(53)41-35-29-23-18-14-10-6-2/h5-44H2,1-4H3
InChIKeyDMIUHTUEMFETGL-UHFFFAOYSA-N
XLogP14.95
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.28
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
butanoyl octaneperoxoate
CID 155389347
9-methylnonadecan-9-yl octadecanoate
CID 87086259
5-decanoyloxytridecan-5-yl decanoate
CID 141172184
propanoyl dodecaneperoxoate
CID 88596729
3-ethyloctan-3-yl hexadecanoate
CID 141194185
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904

Frequently Asked Questions

What is the IUPAC name of (1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate?
The IUPAC name of (1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate (CID 141081907) is (1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate.
What is the SMILES notation for (1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate?
The canonical SMILES for (1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate is CCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC(OC(=O)CCCCCCC)(OC(=O)CCCCCCCC)OC(=O)CCCCCCCCC.
What is the InChIKey of (1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate?
The InChIKey is DMIUHTUEMFETGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H92O10/c1-5-9-13-17-20-24-30-36-42-48(54)59-60-49(55)43-37-31-25-21-22-26-32-38-44-50(56-45(51)39-33-27-16-12-8-4,57-46(52)40-34-28-19-15-11-7-3)58-47(53)41-35-29-23-18-14-10-6-2/h5-44H2,1-4H3.
What are the key properties of (1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate?
(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate has a molecular weight of 853.28 g/mol, XLogP of 14.95, 44 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate is sourced from PubChem (CID 141081907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).