5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid

C11H18O7 — CID 20821770

IUPAC5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid
SMILESCC(=O)OCCCC(=O)OCCC(O)CC(=O)O
InChIInChI=1S/C11H18O7/c1-8(12)17-5-2-3-11(16)18-6-4-9(13)7-10(14)15/h9,13H,2-7H2,1H3,(H,14,15)
InChIKeyWWVRCADUSQJZIR-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.10
Rot. Bonds9

About 5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid

5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid (PubChem CID 20821770) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid.

Molecular Properties

Compound Name5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid
PubChem CID20821770
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid
SMILESCC(=O)OCCCC(=O)OCCC(O)CC(=O)O
InChIInChI=1S/C11H18O7/c1-8(12)17-5-2-3-11(16)18-6-4-9(13)7-10(14)15/h9,13H,2-7H2,1H3,(H,14,15)
InChIKeyWWVRCADUSQJZIR-UHFFFAOYSA-N
XLogP0.10
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.10
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

4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid
CID 87325946
2-(3-acetyloxypropyl)butanedioic acid
CID 10465956
2-acetyloxyethyl 6-methylheptanoate
CID 175452078
4-(4-hydroxypentanoyloxy)butanoic acid
CID 57030364
5-(3-hydroxyhexanoyloxy)pentanoic acid
CID 175180536
butyl acetate;butyl butanoate;2-hydroxypropanoic acid
CID 174908523
2-methoxyethyl 18-acetyloxyoctadecanoate
CID 22678997
2-acetyloxyethyl 4-ethoxybutanoate
CID 23405564
3-hydroxyheptyl octanoate
CID 54307243
8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid
CID 25213452
5-acetyloxypentanoic acid
CID 12642003
(5-acetyloxy-4-hydroxypentyl) acetate
CID 74929582

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid?
The IUPAC name of 5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid (CID 20821770) is 5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid.
What is the SMILES notation for 5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid?
The canonical SMILES for 5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid is CC(=O)OCCCC(=O)OCCC(O)CC(=O)O.
What is the InChIKey of 5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid?
The InChIKey is WWVRCADUSQJZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O7/c1-8(12)17-5-2-3-11(16)18-6-4-9(13)7-10(14)15/h9,13H,2-7H2,1H3,(H,14,15).
What are the key properties of 5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid?
5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid is sourced from PubChem (CID 20821770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).