5-decanoyloxytridecan-5-yl decanoate

C33H64O4 — CID 141172184

IUPAC5-decanoyloxytridecan-5-yl decanoate
SMILESCCCCCCCCCC(=O)OC(CCCC)(CCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C33H64O4/c1-5-9-13-16-19-21-24-27-31(34)36-33(29-12-8-4,30-26-23-18-15-11-7-3)37-32(35)28-25-22-20-17-14-10-6-2/h5-30H2,1-4H3
InChIKeyGDEIDWURTNMCJZ-UHFFFAOYSA-N
MW524.87 g/mol
LogP10.99
Rot. Bonds28

About 5-decanoyloxytridecan-5-yl decanoate

5-decanoyloxytridecan-5-yl decanoate (PubChem CID 141172184) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is 5-decanoyloxytridecan-5-yl decanoate.

Molecular Properties

Compound Name5-decanoyloxytridecan-5-yl decanoate
PubChem CID141172184
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Name5-decanoyloxytridecan-5-yl decanoate
SMILESCCCCCCCCCC(=O)OC(CCCC)(CCCCCCCC)OC(=O)CCCCCCCCC
InChIInChI=1S/C33H64O4/c1-5-9-13-16-19-21-24-27-31(34)36-33(29-12-8-4,30-26-23-18-15-11-7-3)37-32(35)28-25-22-20-17-14-10-6-2/h5-30H2,1-4H3
InChIKeyGDEIDWURTNMCJZ-UHFFFAOYSA-N
XLogP10.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
10,10-di(hexanoyloxy)octadecanoic acid
CID 167505982
(12,12-dihydroxy-6-tridecanoyloxydodecan-6-yl) tridecanoate
CID 123190758
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate
CID 175544901
9-methylnonadecan-9-yl octadecanoate
CID 87086259
3-ethyloctan-3-yl hexadecanoate
CID 141194185
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate
CID 141081907
tert-butyl octacosanoate
CID 174872722
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252

Frequently Asked Questions

What is the IUPAC name of 5-decanoyloxytridecan-5-yl decanoate?
The IUPAC name of 5-decanoyloxytridecan-5-yl decanoate (CID 141172184) is 5-decanoyloxytridecan-5-yl decanoate.
What is the SMILES notation for 5-decanoyloxytridecan-5-yl decanoate?
The canonical SMILES for 5-decanoyloxytridecan-5-yl decanoate is CCCCCCCCCC(=O)OC(CCCC)(CCCCCCCC)OC(=O)CCCCCCCCC.
What is the InChIKey of 5-decanoyloxytridecan-5-yl decanoate?
The InChIKey is GDEIDWURTNMCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O4/c1-5-9-13-16-19-21-24-27-31(34)36-33(29-12-8-4,30-26-23-18-15-11-7-3)37-32(35)28-25-22-20-17-14-10-6-2/h5-30H2,1-4H3.
What are the key properties of 5-decanoyloxytridecan-5-yl decanoate?
5-decanoyloxytridecan-5-yl decanoate has a molecular weight of 524.87 g/mol, XLogP of 10.99, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decanoyloxytridecan-5-yl decanoate is sourced from PubChem (CID 141172184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).