6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid

C28H54O4 — CID 150932569

IUPAC6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
SMILESCCCCCCCCC(CCCCCC)(CCCCCCC)OC(=O)CCCCC(=O)O
InChIInChI=1S/C28H54O4/c1-4-7-10-13-15-20-25-28(23-18-12-9-6-3,24-19-14-11-8-5-2)32-27(31)22-17-16-21-26(29)30/h4-25H2,1-3H3,(H,29,30)
InChIKeyLGILIZFVFCUSGC-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.99
Rot. Bonds24

About 6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid

6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid (PubChem CID 150932569) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
PubChem CID150932569
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
SMILESCCCCCCCCC(CCCCCC)(CCCCCCC)OC(=O)CCCCC(=O)O
InChIInChI=1S/C28H54O4/c1-4-7-10-13-15-20-25-28(23-18-12-9-6-3,24-19-14-11-8-5-2)32-27(31)22-17-16-21-26(29)30/h4-25H2,1-3H3,(H,29,30)
InChIKeyLGILIZFVFCUSGC-UHFFFAOYSA-N
XLogP8.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
10,10-di(hexanoyloxy)octadecanoic acid
CID 167505982
3-ethyloctan-3-yl hexadecanoate
CID 141194185
10-(6-hexan-2-yl-5-methylpentadecan-6-yl)oxy-10-oxodecanoic acid
CID 54065647
(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate
CID 11342502
2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid
CID 121437405
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
9-decanoyloxy-9-oxononanoic acid
CID 170637743
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851

Frequently Asked Questions

What is the IUPAC name of 6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid?
The IUPAC name of 6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid (CID 150932569) is 6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid is CCCCCCCCC(CCCCCC)(CCCCCCC)OC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid?
The InChIKey is LGILIZFVFCUSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-7-10-13-15-20-25-28(23-18-12-9-6-3,24-19-14-11-8-5-2)32-27(31)22-17-16-21-26(29)30/h4-25H2,1-3H3,(H,29,30).
What are the key properties of 6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid?
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid has a molecular weight of 454.74 g/mol, XLogP of 8.99, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid is sourced from PubChem (CID 150932569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).