6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid

C34H62O11 — CID 19746334

IUPAC6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCC(=O)O)COC(=O)C(C)(CO)CO
InChIInChI=1S/C34H62O11/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30(40)43-26-34(25-37,28-45-32(42)33(2,23-35)24-36)27-44-31(41)22-19-18-20-29(38)39/h35-37H,3-28H2,1-2H3,(H,38,39)
InChIKeyYBCRKMHACMJAHN-UHFFFAOYSA-N
MW646.86 g/mol
LogP5.49
Rot. Bonds31

About 6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid

6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid (PubChem CID 19746334) has the molecular formula C34H62O11 and a molecular weight of 646.86 g/mol. Its IUPAC name is 6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid
PubChem CID19746334
Molecular FormulaC34H62O11
Molecular Weight646.86 g/mol
Exact Mass646.43
IUPAC Name6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCC(=O)O)COC(=O)C(C)(CO)CO
InChIInChI=1S/C34H62O11/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30(40)43-26-34(25-37,28-45-32(42)33(2,23-35)24-36)27-44-31(41)22-19-18-20-29(38)39/h35-37H,3-28H2,1-2H3,(H,38,39)
InChIKeyYBCRKMHACMJAHN-UHFFFAOYSA-N
XLogP5.49
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[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)butyl heptanoate
CID 20545738
1-O-[2,2-bis(butanoyloxymethyl)-3-hydroxypropyl] 9-O-heptanoyl nonanedioate
CID 138401472
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid (CID 19746334) is 6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCC(=O)O)COC(=O)C(C)(CO)CO.
What is the InChIKey of 6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid?
The InChIKey is YBCRKMHACMJAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O11/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30(40)43-26-34(25-37,28-45-32(42)33(2,23-35)24-36)27-44-31(41)22-19-18-20-29(38)39/h35-37H,3-28H2,1-2H3,(H,38,39).
What are the key properties of 6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid?
6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid has a molecular weight of 646.86 g/mol, XLogP of 5.49, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-(hydroxymethyl)-3-octadecanoyloxypropoxy]-6-oxohexanoic acid is sourced from PubChem (CID 19746334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).