5-(4-hexoxy-4-oxobutyl)undecanoic acid

C21H40O4 — CID 88796960

IUPAC5-(4-hexoxy-4-oxobutyl)undecanoic acid
SMILESCCCCCCOC(=O)CCCC(CCCCCC)CCCC(=O)O
InChIInChI=1S/C21H40O4/c1-3-5-7-9-13-19(14-11-16-20(22)23)15-12-17-21(24)25-18-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,22,23)
InChIKeyNFLWTVTXCLXDFA-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.12
Rot. Bonds18

About 5-(4-hexoxy-4-oxobutyl)undecanoic acid

5-(4-hexoxy-4-oxobutyl)undecanoic acid (PubChem CID 88796960) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 5-(4-hexoxy-4-oxobutyl)undecanoic acid.

Molecular Properties

Compound Name5-(4-hexoxy-4-oxobutyl)undecanoic acid
PubChem CID88796960
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name5-(4-hexoxy-4-oxobutyl)undecanoic acid
SMILESCCCCCCOC(=O)CCCC(CCCCCC)CCCC(=O)O
InChIInChI=1S/C21H40O4/c1-3-5-7-9-13-19(14-11-16-20(22)23)15-12-17-21(24)25-18-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,22,23)
InChIKeyNFLWTVTXCLXDFA-UHFFFAOYSA-N
XLogP6.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.12
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

6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(8-ethyldodecanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88882594
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
5-decoxy-5-oxopentanoic acid
CID 53431398
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-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522

Frequently Asked Questions

What is the IUPAC name of 5-(4-hexoxy-4-oxobutyl)undecanoic acid?
The IUPAC name of 5-(4-hexoxy-4-oxobutyl)undecanoic acid (CID 88796960) is 5-(4-hexoxy-4-oxobutyl)undecanoic acid.
What is the SMILES notation for 5-(4-hexoxy-4-oxobutyl)undecanoic acid?
The canonical SMILES for 5-(4-hexoxy-4-oxobutyl)undecanoic acid is CCCCCCOC(=O)CCCC(CCCCCC)CCCC(=O)O.
What is the InChIKey of 5-(4-hexoxy-4-oxobutyl)undecanoic acid?
The InChIKey is NFLWTVTXCLXDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-5-7-9-13-19(14-11-16-20(22)23)15-12-17-21(24)25-18-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,22,23).
What are the key properties of 5-(4-hexoxy-4-oxobutyl)undecanoic acid?
5-(4-hexoxy-4-oxobutyl)undecanoic acid has a molecular weight of 356.55 g/mol, XLogP of 6.12, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexoxy-4-oxobutyl)undecanoic acid is sourced from PubChem (CID 88796960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).