9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid

C17H32O6 — CID 121292930

IUPAC9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid
SMILESCCCCOC(C)OC(C)OC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C17H32O6/c1-4-5-13-21-14(2)22-15(3)23-17(20)12-10-8-6-7-9-11-16(18)19/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyDOWIRFKGKATEHQ-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.87
Rot. Bonds15

About 9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid

9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid (PubChem CID 121292930) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is 9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid.

Molecular Properties

Compound Name9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid
PubChem CID121292930
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid
SMILESCCCCOC(C)OC(C)OC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C17H32O6/c1-4-5-13-21-14(2)22-15(3)23-17(20)12-10-8-6-7-9-11-16(18)19/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyDOWIRFKGKATEHQ-UHFFFAOYSA-N
XLogP3.87
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
6-[1,1-bis(1-butoxyethoxy)ethoxy]-6-oxohexanoic acid
CID 87391437
bis[1-(2-hexoxyethoxy)ethyl] hexanedioate
CID 87924919
6-(1-methoxyethoxy)-6-oxohexanoic acid
CID 87368895
decanedioic acid;dibutyl hexanedioate
CID 126582409
5-pentadecanoyloxyhexanoic acid
CID 138134299
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
bis(1-butoxypropyl) dodecanedioate
CID 87198216

Frequently Asked Questions

What is the IUPAC name of 9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid?
The IUPAC name of 9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid (CID 121292930) is 9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid.
What is the SMILES notation for 9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid?
The canonical SMILES for 9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid is CCCCOC(C)OC(C)OC(=O)CCCCCCCC(=O)O.
What is the InChIKey of 9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid?
The InChIKey is DOWIRFKGKATEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c1-4-5-13-21-14(2)22-15(3)23-17(20)12-10-8-6-7-9-11-16(18)19/h14-15H,4-13H2,1-3H3,(H,18,19).
What are the key properties of 9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid?
9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid has a molecular weight of 332.44 g/mol, XLogP of 3.87, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid is sourced from PubChem (CID 121292930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).