bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate

C42H87NO6 — CID 167695446

IUPACbis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate
SMILESCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCO.CN(C)CCC(=O)OC[C@@H]1CC[C@H](O)O1
InChIInChI=1S/2C16H34O.C10H19NO4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-11(2)6-5-9(12)14-7-8-3-4-10(13)15-8/h2*17H,2-16H2,1H3;8,10,13H,3-7H2,1-2H3/t;;8-,10+/m..0/s1
InChIKeyXOWFWGXIWQCGNP-WGZMRZIQSA-N
MW702.16 g/mol
LogP10.90
Rot. Bonds33

About bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate

bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate (PubChem CID 167695446) has the molecular formula C42H87NO6 and a molecular weight of 702.16 g/mol. Its IUPAC name is bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate.

Molecular Properties

Compound Namebis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate
PubChem CID167695446
Molecular FormulaC42H87NO6
Molecular Weight702.16 g/mol
Exact Mass701.65
IUPAC Namebis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate
SMILESCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCO.CN(C)CCC(=O)OC[C@@H]1CC[C@H](O)O1
InChIInChI=1S/2C16H34O.C10H19NO4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-11(2)6-5-9(12)14-7-8-3-4-10(13)15-8/h2*17H,2-16H2,1H3;8,10,13H,3-7H2,1-2H3/t;;8-,10+/m..0/s1
InChIKeyXOWFWGXIWQCGNP-WGZMRZIQSA-N
XLogP10.90
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.16
LogP ≤ 510.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol)
CID 167690388
[(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 165379758
[(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)
CID 167633147
[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate
CID 165379570
dodecyl 3-(dimethylamino)propanoate
CID 11483031
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523
[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methyl butanoate
CID 118169205
(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate
CID 14326609
[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate
CID 76624722
[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate
CID 101106650

Frequently Asked Questions

What is the IUPAC name of bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate?
The IUPAC name of bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate (CID 167695446) is bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate.
What is the SMILES notation for bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate?
The canonical SMILES for bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate is CCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCO.CN(C)CCC(=O)OC[C@@H]1CC[C@H](O)O1.
What is the InChIKey of bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate?
The InChIKey is XOWFWGXIWQCGNP-WGZMRZIQSA-N. The full InChI is InChI=1S/2C16H34O.C10H19NO4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-11(2)6-5-9(12)14-7-8-3-4-10(13)15-8/h2*17H,2-16H2,1H3;8,10,13H,3-7H2,1-2H3/t;;8-,10+/m..0/s1.
What are the key properties of bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate?
bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate has a molecular weight of 702.16 g/mol, XLogP of 10.90, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexadecan-1-ol);[(2S,5R)-5-hydroxyoxolan-2-yl]methyl 3-(dimethylamino)propanoate is sourced from PubChem (CID 167695446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).