[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol

C27H55NO8 — CID 88748414

IUPAC[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(N)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C22H43NO4.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)27-20-22(23,18-24)19-25;6-1-5(2-7,3-8)4-9/h9-10,24-25H,2-8,11-20,23H2,1H3;6-9H,1-4H2/b10-9-;
InChIKeyNDSOCWACWXWMCO-KVVVOXFISA-N
MW521.74 g/mol
LogP2.19
Rot. Bonds23

About [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol

[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol (PubChem CID 88748414) has the molecular formula C27H55NO8 and a molecular weight of 521.74 g/mol. Its IUPAC name is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol
PubChem CID88748414
Molecular FormulaC27H55NO8
Molecular Weight521.74 g/mol
Exact Mass521.39
IUPAC Name[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(N)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C22H43NO4.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)27-20-22(23,18-24)19-25;6-1-5(2-7,3-8)4-9/h9-10,24-25H,2-8,11-20,23H2,1H3;6-9H,1-4H2/b10-9-;
InChIKeyNDSOCWACWXWMCO-KVVVOXFISA-N
XLogP2.19
TPSA173.70 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.74
LogP ≤ 52.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate
CID 54492995
[2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate
CID 123399232
[2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate
CID 54289533
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
[2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate
CID 53428774

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol?
The IUPAC name of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol (CID 88748414) is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(N)(CO)CO.OCC(CO)(CO)CO.
What is the InChIKey of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol?
The InChIKey is NDSOCWACWXWMCO-KVVVOXFISA-N. The full InChI is InChI=1S/C22H43NO4.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)27-20-22(23,18-24)19-25;6-1-5(2-7,3-8)4-9/h9-10,24-25H,2-8,11-20,23H2,1H3;6-9H,1-4H2/b10-9-;.
What are the key properties of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol?
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol has a molecular weight of 521.74 g/mol, XLogP of 2.19, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 88748414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).