9-nonanoyloxyhexacosanoic acid

C35H68O4 — CID 138288066

IUPAC9-nonanoyloxyhexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCC
InChIInChI=1S/C35H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-25-29-33(30-26-22-20-23-27-31-34(36)37)39-35(38)32-28-24-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,36,37)
InChIKeyWHYPIASMCSEVSC-UHFFFAOYSA-N
MW552.93 g/mol
LogP11.73
Rot. Bonds32

About 9-nonanoyloxyhexacosanoic acid

9-nonanoyloxyhexacosanoic acid (PubChem CID 138288066) has the molecular formula C35H68O4 and a molecular weight of 552.93 g/mol. Its IUPAC name is 9-nonanoyloxyhexacosanoic acid.

Molecular Properties

Compound Name9-nonanoyloxyhexacosanoic acid
PubChem CID138288066
Molecular FormulaC35H68O4
Molecular Weight552.93 g/mol
Exact Mass552.51
IUPAC Name9-nonanoyloxyhexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCC
InChIInChI=1S/C35H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-25-29-33(30-26-22-20-23-27-31-34(36)37)39-35(38)32-28-24-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,36,37)
InChIKeyWHYPIASMCSEVSC-UHFFFAOYSA-N
XLogP11.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 511.73
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-nonanoyloxyhexacosanoic acid?
The IUPAC name of 9-nonanoyloxyhexacosanoic acid (CID 138288066) is 9-nonanoyloxyhexacosanoic acid.
What is the SMILES notation for 9-nonanoyloxyhexacosanoic acid?
The canonical SMILES for 9-nonanoyloxyhexacosanoic acid is CCCCCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCC.
What is the InChIKey of 9-nonanoyloxyhexacosanoic acid?
The InChIKey is WHYPIASMCSEVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-25-29-33(30-26-22-20-23-27-31-34(36)37)39-35(38)32-28-24-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,36,37).
What are the key properties of 9-nonanoyloxyhexacosanoic acid?
9-nonanoyloxyhexacosanoic acid has a molecular weight of 552.93 g/mol, XLogP of 11.73, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nonanoyloxyhexacosanoic acid is sourced from PubChem (CID 138288066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).