4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid

C14H22O8 — CID 174659334

IUPAC4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(=O)CCCCC(=O)OCCCCO
InChIInChI=1S/C14H22O8/c15-9-3-4-10-21-12(18)5-1-2-6-13(19)22-14(20)8-7-11(16)17/h15H,1-10H2,(H,16,17)
InChIKeyBFAFESAJHUZNKR-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.80
Rot. Bonds12

About 4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid

4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid (PubChem CID 174659334) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is 4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
PubChem CID174659334
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(=O)CCCCC(=O)OCCCCO
InChIInChI=1S/C14H22O8/c15-9-3-4-10-21-12(18)5-1-2-6-13(19)22-14(20)8-7-11(16)17/h15H,1-10H2,(H,16,17)
InChIKeyBFAFESAJHUZNKR-UHFFFAOYSA-N
XLogP0.80
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
CID 174751438
bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid
CID 174534613
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926
10-(14-hydroxytetradecoxy)-10-oxodecanoic acid;hydrate
CID 155272403
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid
CID 87123027
5-(22-hydroxydocosoxy)-5-oxopentanoic acid
CID 102355782
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid (CID 174659334) is 4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid is O=C(O)CCC(=O)OC(=O)CCCCC(=O)OCCCCO.
What is the InChIKey of 4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid?
The InChIKey is BFAFESAJHUZNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c15-9-3-4-10-21-12(18)5-1-2-6-13(19)22-14(20)8-7-11(16)17/h15H,1-10H2,(H,16,17).
What are the key properties of 4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid?
4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid has a molecular weight of 318.32 g/mol, XLogP of 0.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 174659334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).