8-nonanoyloxyhexadecanoic acid

C25H48O4 — CID 138213155

IUPAC8-nonanoyloxyhexadecanoic acid
SMILESCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C25H48O4/c1-3-5-7-9-11-15-19-23(20-16-13-14-17-21-24(26)27)29-25(28)22-18-12-10-8-6-4-2/h23H,3-22H2,1-2H3,(H,26,27)
InChIKeyMQARHZCVMDXOIF-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.82
Rot. Bonds22

About 8-nonanoyloxyhexadecanoic acid

8-nonanoyloxyhexadecanoic acid (PubChem CID 138213155) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 8-nonanoyloxyhexadecanoic acid.

Molecular Properties

Compound Name8-nonanoyloxyhexadecanoic acid
PubChem CID138213155
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name8-nonanoyloxyhexadecanoic acid
SMILESCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C25H48O4/c1-3-5-7-9-11-15-19-23(20-16-13-14-17-21-24(26)27)29-25(28)22-18-12-10-8-6-4-2/h23H,3-22H2,1-2H3,(H,26,27)
InChIKeyMQARHZCVMDXOIF-UHFFFAOYSA-N
XLogP7.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.82
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 8-nonanoyloxyhexadecanoic acid?
The IUPAC name of 8-nonanoyloxyhexadecanoic acid (CID 138213155) is 8-nonanoyloxyhexadecanoic acid.
What is the SMILES notation for 8-nonanoyloxyhexadecanoic acid?
The canonical SMILES for 8-nonanoyloxyhexadecanoic acid is CCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O.
What is the InChIKey of 8-nonanoyloxyhexadecanoic acid?
The InChIKey is MQARHZCVMDXOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-3-5-7-9-11-15-19-23(20-16-13-14-17-21-24(26)27)29-25(28)22-18-12-10-8-6-4-2/h23H,3-22H2,1-2H3,(H,26,27).
What are the key properties of 8-nonanoyloxyhexadecanoic acid?
8-nonanoyloxyhexadecanoic acid has a molecular weight of 412.66 g/mol, XLogP of 7.82, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nonanoyloxyhexadecanoic acid is sourced from PubChem (CID 138213155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).