(17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate

C45H88O10 — CID 164608718

IUPAC(17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1COCCOCCOCCOCCOC(CCCCCCCCCCCC)COCCOCCO1
InChIInChI=1S/C45H88O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-45(46)55-42-44-41-52-35-32-48-29-28-47-30-31-49-36-38-53-43(40-51-34-33-50-37-39-54-44)26-24-22-20-18-14-12-10-8-6-4-2/h43-44H,3-42H2,1-2H3
InChIKeyCQTKHWZHTMHTRS-UHFFFAOYSA-N
MW789.19 g/mol
LogP10.21
Rot. Bonds27

About (17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate

(17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate (PubChem CID 164608718) has the molecular formula C45H88O10 and a molecular weight of 789.19 g/mol. Its IUPAC name is (17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate.

Molecular Properties

Compound Name(17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate
PubChem CID164608718
Molecular FormulaC45H88O10
Molecular Weight789.19 g/mol
Exact Mass788.64
IUPAC Name(17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1COCCOCCOCCOCCOC(CCCCCCCCCCCC)COCCOCCO1
InChIInChI=1S/C45H88O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-45(46)55-42-44-41-52-35-32-48-29-28-47-30-31-49-36-38-53-43(40-51-34-33-50-37-39-54-44)26-24-22-20-18-14-12-10-8-6-4-2/h43-44H,3-42H2,1-2H3
InChIKeyCQTKHWZHTMHTRS-UHFFFAOYSA-N
XLogP10.21
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.19
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-decyl-1,4,7,10,13,16,19,22-octaoxacyclotetracosane
CID 122553688
2-pentadecyl-1,4-dioxane
CID 150124188
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate
CID 3478056
[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate
CID 101106650
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate
CID 14326609
2-hexadecyloxirane;oxirane
CID 175319175
1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 66739132

Frequently Asked Questions

What is the IUPAC name of (17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate?
The IUPAC name of (17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate (CID 164608718) is (17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate.
What is the SMILES notation for (17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate?
The canonical SMILES for (17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC1COCCOCCOCCOCCOC(CCCCCCCCCCCC)COCCOCCO1.
What is the InChIKey of (17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate?
The InChIKey is CQTKHWZHTMHTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H88O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-45(46)55-42-44-41-52-35-32-48-29-28-47-30-31-49-36-38-53-43(40-51-34-33-50-37-39-54-44)26-24-22-20-18-14-12-10-8-6-4-2/h43-44H,3-42H2,1-2H3.
What are the key properties of (17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate?
(17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate has a molecular weight of 789.19 g/mol, XLogP of 10.21, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate is sourced from PubChem (CID 164608718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).