9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid

C48H92O4 — CID 139787393

IUPAC9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCC1(CCCCCCCCC(=O)O)CCCCC1(CCCCC)CCCCCCCC
InChIInChI=1S/C48H92O4/c1-4-7-10-12-14-15-20-26-35-44-52-46(51)37-28-22-17-19-25-32-41-48(40-31-24-18-16-21-27-36-45(49)50)43-34-33-42-47(48,38-29-9-6-3)39-30-23-13-11-8-5-2/h4-44H2,1-3H3,(H,49,50)
InChIKeyCUTOBTHTICKXJZ-UHFFFAOYSA-N
MW733.26 g/mol
LogP16.26
Rot. Bonds39

About 9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid

9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid (PubChem CID 139787393) has the molecular formula C48H92O4 and a molecular weight of 733.26 g/mol. Its IUPAC name is 9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid.

Molecular Properties

Compound Name9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid
PubChem CID139787393
Molecular FormulaC48H92O4
Molecular Weight733.26 g/mol
Exact Mass732.70
IUPAC Name9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCC1(CCCCCCCCC(=O)O)CCCCC1(CCCCC)CCCCCCCC
InChIInChI=1S/C48H92O4/c1-4-7-10-12-14-15-20-26-35-44-52-46(51)37-28-22-17-19-25-32-41-48(40-31-24-18-16-21-27-36-45(49)50)43-34-33-42-47(48,38-29-9-6-3)39-30-23-13-11-8-5-2/h4-44H2,1-3H3,(H,49,50)
InChIKeyCUTOBTHTICKXJZ-UHFFFAOYSA-N
XLogP16.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.26
LogP ≤ 516.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid with MolForge

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Related Compounds

17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491

Frequently Asked Questions

What is the IUPAC name of 9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid?
The IUPAC name of 9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid (CID 139787393) is 9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid.
What is the SMILES notation for 9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid?
The canonical SMILES for 9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid is CCCCCCCCCCCOC(=O)CCCCCCCCC1(CCCCCCCCC(=O)O)CCCCC1(CCCCC)CCCCCCCC.
What is the InChIKey of 9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid?
The InChIKey is CUTOBTHTICKXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92O4/c1-4-7-10-12-14-15-20-26-35-44-52-46(51)37-28-22-17-19-25-32-41-48(40-31-24-18-16-21-27-36-45(49)50)43-34-33-42-47(48,38-29-9-6-3)39-30-23-13-11-8-5-2/h4-44H2,1-3H3,(H,49,50).
What are the key properties of 9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid?
9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid has a molecular weight of 733.26 g/mol, XLogP of 16.26, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-octyl-1-(9-oxo-9-undecoxynonyl)-2-pentylcyclohexyl]nonanoic acid is sourced from PubChem (CID 139787393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).