[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate

C28H56O9 — CID 141454855

IUPAC[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCC(O)C(=O)OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C28H56O9/c1-24(2)14-12-10-8-6-4-3-5-7-9-11-13-15-25(34)26(35)37-23-28(19-32,20-33)22-36-21-27(16-29,17-30)18-31/h24-25,29-34H,3-23H2,1-2H3
InChIKeyGKZUQXYAGUMKCN-UHFFFAOYSA-N
MW536.75 g/mol
LogP2.57
Rot. Bonds26

About [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate

[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate (PubChem CID 141454855) has the molecular formula C28H56O9 and a molecular weight of 536.75 g/mol. Its IUPAC name is [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate.

Molecular Properties

Compound Name[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate
PubChem CID141454855
Molecular FormulaC28H56O9
Molecular Weight536.75 g/mol
Exact Mass536.39
IUPAC Name[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCC(O)C(=O)OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C28H56O9/c1-24(2)14-12-10-8-6-4-3-5-7-9-11-13-15-25(34)26(35)37-23-28(19-32,20-33)22-36-21-27(16-29,17-30)18-31/h24-25,29-34H,3-23H2,1-2H3
InChIKeyGKZUQXYAGUMKCN-UHFFFAOYSA-N
XLogP2.57
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
CID 122221266
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
[2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate
CID 101287127
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
(2-hydroxyacetyl)oxysulfanyl 2-hydroxy-8-methylnonanoate
CID 54234808
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
2-[[2,2-bis(hydroxymethyl)-3-(2-methylpropoxy)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 175404874
2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 137404857

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate?
The IUPAC name of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate (CID 141454855) is [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate.
What is the SMILES notation for [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate?
The canonical SMILES for [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCC(O)C(=O)OCC(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate?
The InChIKey is GKZUQXYAGUMKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O9/c1-24(2)14-12-10-8-6-4-3-5-7-9-11-13-15-25(34)26(35)37-23-28(19-32,20-33)22-36-21-27(16-29,17-30)18-31/h24-25,29-34H,3-23H2,1-2H3.
What are the key properties of [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate?
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate has a molecular weight of 536.75 g/mol, XLogP of 2.57, 26 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-hydroxy-16-methylheptadecanoate is sourced from PubChem (CID 141454855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).