6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid

C20H38O8 — CID 87209999

IUPAC6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid
SMILESCCCCOC(COCCOC(=O)CCCCC(=O)O)(OCC)OCCCC
InChIInChI=1S/C20H38O8/c1-4-7-13-27-20(26-6-3,28-14-8-5-2)17-24-15-16-25-19(23)12-10-9-11-18(21)22/h4-17H2,1-3H3,(H,21,22)
InChIKeyYDJLDWOEYATUND-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.51
Rot. Bonds20

About 6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid

6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid (PubChem CID 87209999) has the molecular formula C20H38O8 and a molecular weight of 406.52 g/mol. Its IUPAC name is 6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid
PubChem CID87209999
Molecular FormulaC20H38O8
Molecular Weight406.52 g/mol
Exact Mass406.26
IUPAC Name6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid
SMILESCCCCOC(COCCOC(=O)CCCCC(=O)O)(OCC)OCCCC
InChIInChI=1S/C20H38O8/c1-4-7-13-27-20(26-6-3,28-14-8-5-2)17-24-15-16-25-19(23)12-10-9-11-18(21)22/h4-17H2,1-3H3,(H,21,22)
InChIKeyYDJLDWOEYATUND-UHFFFAOYSA-N
XLogP3.51
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(2-ethoxyethoxy)-6-oxohexanoic acid
CID 22169586
6-[2-[2-(5-carboxypentanoyloxy)ethoxy]ethoxy]-6-oxohexanoic acid
CID 88544057
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecanoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 162774593
decanedioic acid;dibutyl hexanedioate
CID 126582409
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262
dibutyl octanedioate;heptanoic acid
CID 158893161
butyl hexadecanoate;octadecanoic acid
CID 87698392
butyl octadecanoate;tetradecanoic acid
CID 18459458
2-(2-butoxyethoxy)ethyl octadecanoate
CID 3022830
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid (CID 87209999) is 6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid is CCCCOC(COCCOC(=O)CCCCC(=O)O)(OCC)OCCCC.
What is the InChIKey of 6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid?
The InChIKey is YDJLDWOEYATUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O8/c1-4-7-13-27-20(26-6-3,28-14-8-5-2)17-24-15-16-25-19(23)12-10-9-11-18(21)22/h4-17H2,1-3H3,(H,21,22).
What are the key properties of 6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid?
6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid has a molecular weight of 406.52 g/mol, XLogP of 3.51, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid is sourced from PubChem (CID 87209999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).