heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate

C68H126O11 — CID 168985579

IUPACheptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC[C@@H](COCCOCCOCCOCCOCc1ccccc1)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C68H126O11/c1-5-9-13-17-23-34-44-64(45-35-24-18-14-10-6-2)78-67(69)48-38-27-21-29-40-50-74-61-66(62-76-59-57-73-55-53-71-52-54-72-56-58-75-60-63-42-32-31-33-43-63)77-51-41-30-22-28-39-49-68(70)79-65(46-36-25-19-15-11-7-3)47-37-26-20-16-12-8-4/h31-33,42-43,64-66H,5-30,34-41,44-62H2,1-4H3/t66-/m0/s1
InChIKeyNOIKNHOHINZIFH-FGKSCKJQSA-N
MW1119.74 g/mol
LogP18.18
Rot. Bonds65

About heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate

heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate (PubChem CID 168985579) has the molecular formula C68H126O11 and a molecular weight of 1119.74 g/mol. Its IUPAC name is heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
PubChem CID168985579
Molecular FormulaC68H126O11
Molecular Weight1119.74 g/mol
Exact Mass1118.93
IUPAC Nameheptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC[C@@H](COCCOCCOCCOCCOCc1ccccc1)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C68H126O11/c1-5-9-13-17-23-34-44-64(45-35-24-18-14-10-6-2)78-67(69)48-38-27-21-29-40-50-74-61-66(62-76-59-57-73-55-53-71-52-54-72-56-58-75-60-63-42-32-31-33-43-63)77-51-41-30-22-28-39-49-68(70)79-65(46-36-25-19-15-11-7-3)47-37-26-20-16-12-8-4/h31-33,42-43,64-66H,5-30,34-41,44-62H2,1-4H3/t66-/m0/s1
InChIKeyNOIKNHOHINZIFH-FGKSCKJQSA-N
XLogP18.18
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds65
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.74
LogP ≤ 518.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
CID 169059655
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate
CID 168985477
hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate
CID 168985559
8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid
CID 169059619
heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate
CID 168985520
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate
CID 168966476
2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid
CID 168985500
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
2-octadecan-5-yloxyethoxymethylbenzene
CID 122548106
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate?
The IUPAC name of heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate (CID 168985579) is heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC[C@@H](COCCOCCOCCOCCOCc1ccccc1)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate?
The InChIKey is NOIKNHOHINZIFH-FGKSCKJQSA-N. The full InChI is InChI=1S/C68H126O11/c1-5-9-13-17-23-34-44-64(45-35-24-18-14-10-6-2)78-67(69)48-38-27-21-29-40-50-74-61-66(62-76-59-57-73-55-53-71-52-54-72-56-58-75-60-63-42-32-31-33-43-63)77-51-41-30-22-28-39-49-68(70)79-65(46-36-25-19-15-11-7-3)47-37-26-20-16-12-8-4/h31-33,42-43,64-66H,5-30,34-41,44-62H2,1-4H3/t66-/m0/s1.
What are the key properties of heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate?
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate has a molecular weight of 1119.74 g/mol, XLogP of 18.18, 65 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate is sourced from PubChem (CID 168985579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).