[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate

C23H43NO5 — CID 165379570

IUPAC[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H](COC(=O)CN(C)C)O1
InChIInChI=1S/C23H43NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(25)29-23-17-16-20(28-23)19-27-22(26)18-24(2)3/h20,23H,4-19H2,1-3H3/t20-,23-/m0/s1
InChIKeyCEESTTOMZTXTGY-REWPJTCUSA-N
MW413.60 g/mol
LogP4.84
Rot. Bonds17

About [(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate

[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate (PubChem CID 165379570) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is [(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate
PubChem CID165379570
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Name[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H](COC(=O)CN(C)C)O1
InChIInChI=1S/C23H43NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(25)29-23-17-16-20(28-23)19-27-22(26)18-24(2)3/h20,23H,4-19H2,1-3H3/t20-,23-/m0/s1
InChIKeyCEESTTOMZTXTGY-REWPJTCUSA-N
XLogP4.84
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)
CID 167633147
(5-butanoyloxyoxolan-2-yl)methyl butanoate
CID 144971535
[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate
CID 153365530
[(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol)
CID 167690388
[(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate
CID 165379543
[(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 165379758
[5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid)
CID 153365367
(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate
CID 14326609
[5-(butoxycarbonyloxymethyl)oxolan-2-yl] butyl carbonate
CID 90713829
bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 167695446
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate?
The IUPAC name of [(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate (CID 165379570) is [(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate.
What is the SMILES notation for [(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate?
The canonical SMILES for [(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H](COC(=O)CN(C)C)O1.
What is the InChIKey of [(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate?
The InChIKey is CEESTTOMZTXTGY-REWPJTCUSA-N. The full InChI is InChI=1S/C23H43NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(25)29-23-17-16-20(28-23)19-27-22(26)18-24(2)3/h20,23H,4-19H2,1-3H3/t20-,23-/m0/s1.
What are the key properties of [(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate?
[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate has a molecular weight of 413.60 g/mol, XLogP of 4.84, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate is sourced from PubChem (CID 165379570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).