4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid

C14H22O9 — CID 89178356

IUPAC4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCCCOCCOC(=O)CCC(=O)O
InChIInChI=1S/C14H22O9/c15-11(16)3-5-13(19)22-8-2-1-7-21-9-10-23-14(20)6-4-12(17)18/h1-10H2,(H,15,16)(H,17,18)
InChIKeyULXDFQNHMCLMAP-UHFFFAOYSA-N
MW334.32 g/mol
LogP0.60
Rot. Bonds14

About 4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid

4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid (PubChem CID 89178356) has the molecular formula C14H22O9 and a molecular weight of 334.32 g/mol. Its IUPAC name is 4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid
PubChem CID89178356
Molecular FormulaC14H22O9
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Name4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCCCOCCOC(=O)CCC(=O)O
InChIInChI=1S/C14H22O9/c15-11(16)3-5-13(19)22-8-2-1-7-21-9-10-23-14(20)6-4-12(17)18/h1-10H2,(H,15,16)(H,17,18)
InChIKeyULXDFQNHMCLMAP-UHFFFAOYSA-N
XLogP0.60
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid
CID 87460185
4-[2-(3-ethoxypropoxy)ethoxy]-4-oxobutanoic acid
CID 58559856
6-[2-[2-(5-carboxypentanoyloxy)ethoxy]ethoxy]-6-oxohexanoic acid
CID 88544057
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
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
9-[2-(2-aminoethoxy)ethoxy]-9-oxononanoic acid
CID 154032087
4-[2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 58325913
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
6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid
CID 87459786
4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 21421399
CID 172796550
CID 172796550
azane;4-decoxy-4-oxobutanoic acid
CID 174695471

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid (CID 89178356) is 4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCCCCOCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid?
The InChIKey is ULXDFQNHMCLMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O9/c15-11(16)3-5-13(19)22-8-2-1-7-21-9-10-23-14(20)6-4-12(17)18/h1-10H2,(H,15,16)(H,17,18).
What are the key properties of 4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid?
4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid has a molecular weight of 334.32 g/mol, XLogP of 0.60, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-carboxypropanoyloxy)ethoxy]butoxy]-4-oxobutanoic acid is sourced from PubChem (CID 89178356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).