4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid

C11H20O6 — CID 141304633

IUPAC4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid
SMILESCOC(CCCCOC(=O)CCC(=O)O)OC
InChIInChI=1S/C11H20O6/c1-15-11(16-2)5-3-4-8-17-10(14)7-6-9(12)13/h11H,3-8H2,1-2H3,(H,12,13)
InChIKeyDHJNPYSFQVHRNX-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.18
Rot. Bonds10

About 4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid

4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid (PubChem CID 141304633) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is 4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid
PubChem CID141304633
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid
SMILESCOC(CCCCOC(=O)CCC(=O)O)OC
InChIInChI=1S/C11H20O6/c1-15-11(16-2)5-3-4-8-17-10(14)7-6-9(12)13/h11H,3-8H2,1-2H3,(H,12,13)
InChIKeyDHJNPYSFQVHRNX-UHFFFAOYSA-N
XLogP1.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.18
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'}

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Related Compounds

4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid
CID 141304635
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid
CID 141248438
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
CID 172796550
CID 172796550
bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
CID 174556774
8-(6-methylheptanoyloxy)octanoic acid
CID 56606331
4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid
CID 89178356
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid
CID 87460185
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
4-[2-[6-[2-(2-hydroxyethoxy)ethoxy]-2-methoxyhexoxy]ethoxy]-4-oxobutanoic acid
CID 88546918

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid (CID 141304633) is 4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid is COC(CCCCOC(=O)CCC(=O)O)OC.
What is the InChIKey of 4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid?
The InChIKey is DHJNPYSFQVHRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c1-15-11(16-2)5-3-4-8-17-10(14)7-6-9(12)13/h11H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid?
4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid has a molecular weight of 248.27 g/mol, XLogP of 1.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethoxypentoxy)-4-oxobutanoic acid is sourced from PubChem (CID 141304633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).