4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid

C9H14O7 — CID 175389566

IUPAC4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid
SMILESCC(O)C(=O)OCC(=O)OCCCC(=O)O
InChIInChI=1S/C9H14O7/c1-6(10)9(14)16-5-8(13)15-4-2-3-7(11)12/h6,10H,2-5H2,1H3,(H,11,12)
InChIKeyJKSYMSOKKDOKHB-UHFFFAOYSA-N
MW234.20 g/mol
LogP-0.68
Rot. Bonds7

About 4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid

4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid (PubChem CID 175389566) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is 4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid
PubChem CID175389566
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid
SMILESCC(O)C(=O)OCC(=O)OCCCC(=O)O
InChIInChI=1S/C9H14O7/c1-6(10)9(14)16-5-8(13)15-4-2-3-7(11)12/h6,10H,2-5H2,1H3,(H,11,12)
InChIKeyJKSYMSOKKDOKHB-UHFFFAOYSA-N
XLogP-0.68
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-0.68
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

2-[2-(2-hydroxypropanoyloxy)acetyl]oxyacetic acid
CID 59117352
4-(4-hydroxypentanoyloxy)butanoic acid
CID 57030364
4-[2-(2-aminoacetyl)oxyacetyl]oxybutanoic acid
CID 126736357
6-hydroxyhexanoic acid;6-hydroxyhexyl 2-hydroxypropanoate
CID 18471853
butanoic acid;butyl 2-hydroxypropanoate
CID 87633857
ethyl 2-hydroxypropanoate;hexanoic acid
CID 175216225
(2-methoxy-2-oxoethyl) 2-hydroxypropanoate
CID 19788816
6-(2-hydroxyacetyl)oxyhexyl 2-hydroxypropanoate
CID 24937980
12-(4-methylpentoxy)-12-oxododecanoic acid
CID 174676411
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
2-(2-hydroxypropanoyloxy)acetic acid;2-oxopropyl 2-hydroxypropanoate
CID 160871325
3-(3-hydroxybutanoyloxy)propanoic acid
CID 57258254

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid?
The IUPAC name of 4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid (CID 175389566) is 4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid.
What is the SMILES notation for 4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid?
The canonical SMILES for 4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid is CC(O)C(=O)OCC(=O)OCCCC(=O)O.
What is the InChIKey of 4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid?
The InChIKey is JKSYMSOKKDOKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O7/c1-6(10)9(14)16-5-8(13)15-4-2-3-7(11)12/h6,10H,2-5H2,1H3,(H,11,12).
What are the key properties of 4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid?
4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid has a molecular weight of 234.20 g/mol, XLogP of -0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid is sourced from PubChem (CID 175389566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).