5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid

C16H26O8 — CID 18380135

IUPAC5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)OCCCCCCOC(=O)CCCC(=O)O
InChIInChI=1S/C16H26O8/c17-13(18)7-5-9-15(21)23-11-3-1-2-4-12-24-16(22)10-6-8-14(19)20/h1-12H2,(H,17,18)(H,19,20)
InChIKeyZYNDBOYVVGJJQD-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.14
Rot. Bonds15

About 5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid

5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid (PubChem CID 18380135) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is 5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
PubChem CID18380135
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)OCCCCCCOC(=O)CCCC(=O)O
InChIInChI=1S/C16H26O8/c17-13(18)7-5-9-15(21)23-11-3-1-2-4-12-24-16(22)10-6-8-14(19)20/h1-12H2,(H,17,18)(H,19,20)
InChIKeyZYNDBOYVVGJJQD-UHFFFAOYSA-N
XLogP2.14
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
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
5-(22-hydroxydocosoxy)-5-oxopentanoic acid
CID 102355782
5-decoxy-5-oxopentanoic acid
CID 53431398
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
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
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
21-tetradecanoyloxyhenicosanoic acid
CID 170564306

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid (CID 18380135) is 5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid is O=C(O)CCCC(=O)OCCCCCCOC(=O)CCCC(=O)O.
What is the InChIKey of 5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid?
The InChIKey is ZYNDBOYVVGJJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c17-13(18)7-5-9-15(21)23-11-3-1-2-4-12-24-16(22)10-6-8-14(19)20/h1-12H2,(H,17,18)(H,19,20).
What are the key properties of 5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid?
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid has a molecular weight of 346.38 g/mol, XLogP of 2.14, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid is sourced from PubChem (CID 18380135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).