6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid

C28H54O4 — CID 175332493

IUPAC6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
SMILESCCCCCCCCC(OC(=O)CCCCC(=O)O)C(CCCCCC)CCCCCC
InChIInChI=1S/C28H54O4/c1-4-7-10-13-14-17-22-26(32-28(31)24-19-18-23-27(29)30)25(20-15-11-8-5-2)21-16-12-9-6-3/h25-26H,4-24H2,1-3H3,(H,29,30)
InChIKeyMKNKPRXQFBEKRQ-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.85
Rot. Bonds24

About 6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid

6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid (PubChem CID 175332493) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
PubChem CID175332493
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
SMILESCCCCCCCCC(OC(=O)CCCCC(=O)O)C(CCCCCC)CCCCCC
InChIInChI=1S/C28H54O4/c1-4-7-10-13-14-17-22-26(32-28(31)24-19-18-23-27(29)30)25(20-15-11-8-5-2)21-16-12-9-6-3/h25-26H,4-24H2,1-3H3,(H,29,30)
InChIKeyMKNKPRXQFBEKRQ-UHFFFAOYSA-N
XLogP8.85
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 ≤ 58.85
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

12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid
CID 141458403
12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid
CID 141458409
9-nonanoyloxyhexacosanoic acid
CID 138288066
7-hexadecanoyloxyoctadecanoic acid
CID 86290207
11-tetracosanoyloxytetracosanoic acid
CID 133051703
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932

Frequently Asked Questions

What is the IUPAC name of 6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid?
The IUPAC name of 6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid (CID 175332493) is 6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid is CCCCCCCCC(OC(=O)CCCCC(=O)O)C(CCCCCC)CCCCCC.
What is the InChIKey of 6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid?
The InChIKey is MKNKPRXQFBEKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-7-10-13-14-17-22-26(32-28(31)24-19-18-23-27(29)30)25(20-15-11-8-5-2)21-16-12-9-6-3/h25-26H,4-24H2,1-3H3,(H,29,30).
What are the key properties of 6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid?
6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid has a molecular weight of 454.74 g/mol, XLogP of 8.85, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid is sourced from PubChem (CID 175332493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).