9-heptadecan-9-yloxy-9-oxononanoic acid

C26H50O4 — CID 129217996

IUPAC9-heptadecan-9-yloxy-9-oxononanoic acid
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C26H50O4/c1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)30-26(29)23-19-15-11-14-18-22-25(27)28/h24H,3-23H2,1-2H3,(H,27,28)
InChIKeyZZIBPCYLBIAEJS-UHFFFAOYSA-N
MW426.68 g/mol
LogP8.21
Rot. Bonds23

About 9-heptadecan-9-yloxy-9-oxononanoic acid

9-heptadecan-9-yloxy-9-oxononanoic acid (PubChem CID 129217996) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 9-heptadecan-9-yloxy-9-oxononanoic acid.

Molecular Properties

Compound Name9-heptadecan-9-yloxy-9-oxononanoic acid
PubChem CID129217996
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name9-heptadecan-9-yloxy-9-oxononanoic acid
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C26H50O4/c1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)30-26(29)23-19-15-11-14-18-22-25(27)28/h24H,3-23H2,1-2H3,(H,27,28)
InChIKeyZZIBPCYLBIAEJS-UHFFFAOYSA-N
XLogP8.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 58.21
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

11-tetracosanoyloxytetracosanoic acid
CID 133051703
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026
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 9-heptadecan-9-yloxy-9-oxononanoic acid?
The IUPAC name of 9-heptadecan-9-yloxy-9-oxononanoic acid (CID 129217996) is 9-heptadecan-9-yloxy-9-oxononanoic acid.
What is the SMILES notation for 9-heptadecan-9-yloxy-9-oxononanoic acid?
The canonical SMILES for 9-heptadecan-9-yloxy-9-oxononanoic acid is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC(=O)O.
What is the InChIKey of 9-heptadecan-9-yloxy-9-oxononanoic acid?
The InChIKey is ZZIBPCYLBIAEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)30-26(29)23-19-15-11-14-18-22-25(27)28/h24H,3-23H2,1-2H3,(H,27,28).
What are the key properties of 9-heptadecan-9-yloxy-9-oxononanoic acid?
9-heptadecan-9-yloxy-9-oxononanoic acid has a molecular weight of 426.68 g/mol, XLogP of 8.21, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-heptadecan-9-yloxy-9-oxononanoic acid is sourced from PubChem (CID 129217996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).