9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid

C23H44O8 — CID 141254740

IUPAC9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid
SMILESCCCCOCCOC(COC(=O)CCCCCCCC(=O)O)OCCOCCCC
InChIInChI=1S/C23H44O8/c1-3-5-14-27-16-18-29-23(30-19-17-28-15-6-4-2)20-31-22(26)13-11-9-7-8-10-12-21(24)25/h23H,3-20H2,1-2H3,(H,24,25)
InChIKeyGUQVNHLPASRRGQ-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.34
Rot. Bonds24

About 9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid

9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid (PubChem CID 141254740) has the molecular formula C23H44O8 and a molecular weight of 448.60 g/mol. Its IUPAC name is 9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid.

Molecular Properties

Compound Name9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid
PubChem CID141254740
Molecular FormulaC23H44O8
Molecular Weight448.60 g/mol
Exact Mass448.30
IUPAC Name9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid
SMILESCCCCOCCOC(COC(=O)CCCCCCCC(=O)O)OCCOCCCC
InChIInChI=1S/C23H44O8/c1-3-5-14-27-16-18-29-23(30-19-17-28-15-6-4-2)20-31-22(26)13-11-9-7-8-10-12-21(24)25/h23H,3-20H2,1-2H3,(H,24,25)
InChIKeyGUQVNHLPASRRGQ-UHFFFAOYSA-N
XLogP4.34
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.34
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

bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate
CID 57217693
decanedioic acid;dibutyl hexanedioate
CID 126582409
2,2-diethoxyethyl tetradecanoate
CID 156620968
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
5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
CID 18633107
6-(hexoxymethoxy)-6-oxohexanoic acid
CID 174474614
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
2-butoxyethyl octadecanoate;butyl octadecanoate
CID 162130096
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262

Frequently Asked Questions

What is the IUPAC name of 9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid?
The IUPAC name of 9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid (CID 141254740) is 9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid.
What is the SMILES notation for 9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid?
The canonical SMILES for 9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid is CCCCOCCOC(COC(=O)CCCCCCCC(=O)O)OCCOCCCC.
What is the InChIKey of 9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid?
The InChIKey is GUQVNHLPASRRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O8/c1-3-5-14-27-16-18-29-23(30-19-17-28-15-6-4-2)20-31-22(26)13-11-9-7-8-10-12-21(24)25/h23H,3-20H2,1-2H3,(H,24,25).
What are the key properties of 9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid?
9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid has a molecular weight of 448.60 g/mol, XLogP of 4.34, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,2-bis(2-butoxyethoxy)ethoxy]-9-oxononanoic acid is sourced from PubChem (CID 141254740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).