6-octacosoxy-6-oxohexanoic acid

C34H66O4 — CID 154142951

IUPAC6-octacosoxy-6-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C34H66O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-38-34(37)31-28-27-30-33(35)36/h2-32H2,1H3,(H,35,36)
InChIKeyIBZLQJJXNXETAB-UHFFFAOYSA-N
MW538.90 g/mol
LogP11.34
Rot. Bonds32

About 6-octacosoxy-6-oxohexanoic acid

6-octacosoxy-6-oxohexanoic acid (PubChem CID 154142951) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 6-octacosoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-octacosoxy-6-oxohexanoic acid
PubChem CID154142951
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name6-octacosoxy-6-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C34H66O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-38-34(37)31-28-27-30-33(35)36/h2-32H2,1H3,(H,35,36)
InChIKeyIBZLQJJXNXETAB-UHFFFAOYSA-N
XLogP11.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 511.34
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

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
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491
dodecanoic acid;octyl tetradecanoate
CID 175586001

Frequently Asked Questions

What is the IUPAC name of 6-octacosoxy-6-oxohexanoic acid?
The IUPAC name of 6-octacosoxy-6-oxohexanoic acid (CID 154142951) is 6-octacosoxy-6-oxohexanoic acid.
What is the SMILES notation for 6-octacosoxy-6-oxohexanoic acid?
The canonical SMILES for 6-octacosoxy-6-oxohexanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)O.
What is the InChIKey of 6-octacosoxy-6-oxohexanoic acid?
The InChIKey is IBZLQJJXNXETAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-38-34(37)31-28-27-30-33(35)36/h2-32H2,1H3,(H,35,36).
What are the key properties of 6-octacosoxy-6-oxohexanoic acid?
6-octacosoxy-6-oxohexanoic acid has a molecular weight of 538.90 g/mol, XLogP of 11.34, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octacosoxy-6-oxohexanoic acid is sourced from PubChem (CID 154142951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).