18-heptanoyloxyhexatriacontan-18-yl octanoate

C51H100O4 — CID 140994365

IUPAC18-heptanoyloxyhexatriacontan-18-yl octanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C51H100O4/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-37-40-44-48-51(54-49(52)45-41-16-12-8-4,55-50(53)46-42-38-15-11-7-3)47-43-39-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h5-48H2,1-4H3
InChIKeyLVOVARLSXLUYKF-UHFFFAOYSA-N
MW777.36 g/mol
LogP18.01
Rot. Bonds46

About 18-heptanoyloxyhexatriacontan-18-yl octanoate

18-heptanoyloxyhexatriacontan-18-yl octanoate (PubChem CID 140994365) has the molecular formula C51H100O4 and a molecular weight of 777.36 g/mol. Its IUPAC name is 18-heptanoyloxyhexatriacontan-18-yl octanoate.

Molecular Properties

Compound Name18-heptanoyloxyhexatriacontan-18-yl octanoate
PubChem CID140994365
Molecular FormulaC51H100O4
Molecular Weight777.36 g/mol
Exact Mass776.76
IUPAC Name18-heptanoyloxyhexatriacontan-18-yl octanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C51H100O4/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-37-40-44-48-51(54-49(52)45-41-16-12-8-4,55-50(53)46-42-38-15-11-7-3)47-43-39-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h5-48H2,1-4H3
InChIKeyLVOVARLSXLUYKF-UHFFFAOYSA-N
XLogP18.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.36
LogP ≤ 518.01
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

5-decanoyloxytridecan-5-yl decanoate
CID 141172184
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
9-methylnonadecan-9-yl octadecanoate
CID 87086259
3-ethyloctan-3-yl hexadecanoate
CID 141194185
(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate
CID 141081907
tert-butyl octacosanoate
CID 174872722
(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate
CID 175544901
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
tert-butyl decanoate;hydrochloride
CID 172828660

Frequently Asked Questions

What is the IUPAC name of 18-heptanoyloxyhexatriacontan-18-yl octanoate?
The IUPAC name of 18-heptanoyloxyhexatriacontan-18-yl octanoate (CID 140994365) is 18-heptanoyloxyhexatriacontan-18-yl octanoate.
What is the SMILES notation for 18-heptanoyloxyhexatriacontan-18-yl octanoate?
The canonical SMILES for 18-heptanoyloxyhexatriacontan-18-yl octanoate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCC)OC(=O)CCCCCCC.
What is the InChIKey of 18-heptanoyloxyhexatriacontan-18-yl octanoate?
The InChIKey is LVOVARLSXLUYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H100O4/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-37-40-44-48-51(54-49(52)45-41-16-12-8-4,55-50(53)46-42-38-15-11-7-3)47-43-39-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h5-48H2,1-4H3.
What are the key properties of 18-heptanoyloxyhexatriacontan-18-yl octanoate?
18-heptanoyloxyhexatriacontan-18-yl octanoate has a molecular weight of 777.36 g/mol, XLogP of 18.01, 46 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-heptanoyloxyhexatriacontan-18-yl octanoate is sourced from PubChem (CID 140994365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).