6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid

C20H38O8 — CID 87391437

IUPAC6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid
SMILESCCCCOC(C)OC(C)(OC(=O)CCCCC(=O)O)OC(C)OCCCC
InChIInChI=1S/C20H38O8/c1-6-8-14-24-16(3)26-20(5,27-17(4)25-15-9-7-2)28-19(23)13-11-10-12-18(21)22/h16-17H,6-15H2,1-5H3,(H,21,22)
InChIKeyARCKJUNTTSZBMD-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.21
Rot. Bonds18

About 6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid

6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid (PubChem CID 87391437) has the molecular formula C20H38O8 and a molecular weight of 406.52 g/mol. Its IUPAC name is 6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid
PubChem CID87391437
Molecular FormulaC20H38O8
Molecular Weight406.52 g/mol
Exact Mass406.26
IUPAC Name6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid
SMILESCCCCOC(C)OC(C)(OC(=O)CCCCC(=O)O)OC(C)OCCCC
InChIInChI=1S/C20H38O8/c1-6-8-14-24-16(3)26-20(5,27-17(4)25-15-9-7-2)28-19(23)13-11-10-12-18(21)22/h16-17H,6-15H2,1-5H3,(H,21,22)
InChIKeyARCKJUNTTSZBMD-UHFFFAOYSA-N
XLogP4.21
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.21
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

9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid
CID 121292930
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid
CID 175168509
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
decanedioic acid;dibutyl hexanedioate
CID 126582409
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851
2,3-dimethylbutan-2-amine;octanoic acid
CID 173175161
dibutyl octanedioate;heptanoic acid
CID 158893161
butyl hexadecanoate;octadecanoic acid
CID 87698392
butyl octadecanoate;tetradecanoic acid
CID 18459458
10,10-di(hexanoyloxy)octadecanoic acid
CID 167505982

Frequently Asked Questions

What is the IUPAC name of 6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid (CID 87391437) is 6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid is CCCCOC(C)OC(C)(OC(=O)CCCCC(=O)O)OC(C)OCCCC.
What is the InChIKey of 6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid?
The InChIKey is ARCKJUNTTSZBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O8/c1-6-8-14-24-16(3)26-20(5,27-17(4)25-15-9-7-2)28-19(23)13-11-10-12-18(21)22/h16-17H,6-15H2,1-5H3,(H,21,22).
What are the key properties of 6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid?
6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid has a molecular weight of 406.52 g/mol, XLogP of 4.21, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid is sourced from PubChem (CID 87391437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).