8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid

C26H48O6 — CID 157212171

IUPAC8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(C)(C)C(O)C(=O)CCCC(=O)O
InChIInChI=1S/C26H48O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(30)32-21-26(2,3)25(31)22(27)18-17-19-23(28)29/h25,31H,4-21H2,1-3H3,(H,28,29)
InChIKeyVFFLHGYFNMVKHX-UHFFFAOYSA-N
MW456.66 g/mol
LogP6.22
Rot. Bonds22

About 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid

8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid (PubChem CID 157212171) has the molecular formula C26H48O6 and a molecular weight of 456.66 g/mol. Its IUPAC name is 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid.

Molecular Properties

Compound Name8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid
PubChem CID157212171
Molecular FormulaC26H48O6
Molecular Weight456.66 g/mol
Exact Mass456.35
IUPAC Name8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(C)(C)C(O)C(=O)CCCC(=O)O
InChIInChI=1S/C26H48O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(30)32-21-26(2,3)25(31)22(27)18-17-19-23(28)29/h25,31H,4-21H2,1-3H3,(H,28,29)
InChIKeyVFFLHGYFNMVKHX-UHFFFAOYSA-N
XLogP6.22
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid;6-hydroxy-7,7-dimethyl-8-(2-methyloctanoyloxy)-5-oxooctanoic acid
CID 157212169
[(3R)-3-hydroxy-2,2,4-trimethylpentyl] nonanoate
CID 3085637
propyl decanoate;undecanoic acid
CID 174913936
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
dibutyl octanedioate;heptanoic acid
CID 158893161
butyl hexadecanoate;octadecanoic acid
CID 87698392
21-tetradecanoyloxyhenicosanoic acid
CID 170564306
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-octacosoxy-6-oxohexanoic acid
CID 154142951
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472

Frequently Asked Questions

What is the IUPAC name of 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid?
The IUPAC name of 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid (CID 157212171) is 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid.
What is the SMILES notation for 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid?
The canonical SMILES for 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(C)(C)C(O)C(=O)CCCC(=O)O.
What is the InChIKey of 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid?
The InChIKey is VFFLHGYFNMVKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(30)32-21-26(2,3)25(31)22(27)18-17-19-23(28)29/h25,31H,4-21H2,1-3H3,(H,28,29).
What are the key properties of 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid?
8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid has a molecular weight of 456.66 g/mol, XLogP of 6.22, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hexadecanoyloxy-6-hydroxy-7,7-dimethyl-5-oxooctanoic acid is sourced from PubChem (CID 157212171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).