[(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)

C58H113NO9 — CID 167633147

IUPAC[(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H](COC(=O)CCN(C)C)O1
InChIInChI=1S/C26H49NO5.2C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)32-26-19-18-23(31-26)22-30-24(28)20-21-27(2)3;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h23,26H,4-22H2,1-3H3;2*2-15H2,1H3,(H,17,18)/t23-,26-;;/m0../s1
InChIKeyOCBOPIOFEGHCPT-NLZMGGPTSA-N
MW968.54 g/mol
LogP17.12
Rot. Bonds48

About [(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)

[(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid) (PubChem CID 167633147) has the molecular formula C58H113NO9 and a molecular weight of 968.54 g/mol. Its IUPAC name is [(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid).

Molecular Properties

Compound Name[(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)
PubChem CID167633147
Molecular FormulaC58H113NO9
Molecular Weight968.54 g/mol
Exact Mass967.84
IUPAC Name[(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H](COC(=O)CCN(C)C)O1
InChIInChI=1S/C26H49NO5.2C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)32-26-19-18-23(31-26)22-30-24(28)20-21-27(2)3;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h23,26H,4-22H2,1-3H3;2*2-15H2,1H3,(H,17,18)/t23-,26-;;/m0../s1
InChIKeyOCBOPIOFEGHCPT-NLZMGGPTSA-N
XLogP17.12
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.54
LogP ≤ 517.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate
CID 165379570
[5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid)
CID 153365367
[(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
(5-butanoyloxyoxolan-2-yl)methyl butanoate
CID 144971535
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
[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 164733217
3-(dimethylamino)propanoic acid;dioctadecyl butanedioate
CID 177149030
(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate
CID 14326609
dodecyl 3-(dimethylamino)propanoate
CID 11483031

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)?
The IUPAC name of [(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid) (CID 167633147) is [(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid).
What is the SMILES notation for [(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)?
The canonical SMILES for [(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid) is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H](COC(=O)CCN(C)C)O1.
What is the InChIKey of [(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)?
The InChIKey is OCBOPIOFEGHCPT-NLZMGGPTSA-N. The full InChI is InChI=1S/C26H49NO5.2C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)32-26-19-18-23(31-26)22-30-24(28)20-21-27(2)3;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h23,26H,4-22H2,1-3H3;2*2-15H2,1H3,(H,17,18)/t23-,26-;;/m0../s1.
What are the key properties of [(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)?
[(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid) has a molecular weight of 968.54 g/mol, XLogP of 17.12, 48 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid) is sourced from PubChem (CID 167633147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).