4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid

C11H16O7 — CID 58884340

IUPAC4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid
SMILESO=CCCC(=O)OCCCOC(=O)CCC(=O)O
InChIInChI=1S/C11H16O7/c12-6-1-3-10(15)17-7-2-8-18-11(16)5-4-9(13)14/h6H,1-5,7-8H2,(H,13,14)
InChIKeyLHXVLVRWSTWISG-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.31
Rot. Bonds10

About 4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid

4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid (PubChem CID 58884340) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid
PubChem CID58884340
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid
SMILESO=CCCC(=O)OCCCOC(=O)CCC(=O)O
InChIInChI=1S/C11H16O7/c12-6-1-3-10(15)17-7-2-8-18-11(16)5-4-9(13)14/h6H,1-5,7-8H2,(H,13,14)
InChIKeyLHXVLVRWSTWISG-UHFFFAOYSA-N
XLogP0.31
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid
CID 89178356
4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid
CID 91410857
4-[2-[2-methoxyethyl(4-oxobutanoyl)amino]ethoxy]-4-oxobutanoic acid
CID 142491942
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
CID 172796550
CID 172796550
5-oxopentyl butanoate
CID 54119042
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
4-(2-bromoethoxy)-4-oxobutanoic acid
CID 3289614
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
4-O-(2-methoxyethyl) 1-O-(3-oxopropyl) butanedioate
CID 144983599

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid (CID 58884340) is 4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid is O=CCCC(=O)OCCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid?
The InChIKey is LHXVLVRWSTWISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7/c12-6-1-3-10(15)17-7-2-8-18-11(16)5-4-9(13)14/h6H,1-5,7-8H2,(H,13,14).
What are the key properties of 4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid?
4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid has a molecular weight of 260.24 g/mol, XLogP of 0.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid is sourced from PubChem (CID 58884340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).