6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate

C29H53O8- — CID 19938499

IUPAC6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCC(=O)[O-]
InChIInChI=1S/C29H54O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(34)36-24-29(22-30,23-31)25-37-28(35)21-18-17-19-26(32)33/h30-31H,2-25H2,1H3,(H,32,33)/p-1
InChIKeyQJXYLPSVJUQVNE-UHFFFAOYSA-M
MW529.74 g/mol
LogP4.62
Rot. Bonds27

About 6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate

6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate (PubChem CID 19938499) has the molecular formula C29H53O8- and a molecular weight of 529.74 g/mol. Its IUPAC name is 6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate.

Molecular Properties

Compound Name6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate
PubChem CID19938499
Molecular FormulaC29H53O8-
Molecular Weight529.74 g/mol
Exact Mass529.37
IUPAC Name6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCC(=O)[O-]
InChIInChI=1S/C29H54O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(34)36-24-29(22-30,23-31)25-37-28(35)21-18-17-19-26(32)33/h30-31H,2-25H2,1H3,(H,32,33)/p-1
InChIKeyQJXYLPSVJUQVNE-UHFFFAOYSA-M
XLogP4.62
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.74
LogP ≤ 54.62
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

[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
CID 165179854
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
CID 87881356
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003

Frequently Asked Questions

What is the IUPAC name of 6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate?
The IUPAC name of 6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate (CID 19938499) is 6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate.
What is the SMILES notation for 6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate?
The canonical SMILES for 6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCC(=O)[O-].
What is the InChIKey of 6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate?
The InChIKey is QJXYLPSVJUQVNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H54O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(34)36-24-29(22-30,23-31)25-37-28(35)21-18-17-19-26(32)33/h30-31H,2-25H2,1H3,(H,32,33)/p-1.
What are the key properties of 6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate?
6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate has a molecular weight of 529.74 g/mol, XLogP of 4.62, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoate is sourced from PubChem (CID 19938499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).