4-(acetyloxymethoxy)butanoic acid

C7H12O5 — CID 90487624

IUPAC4-(acetyloxymethoxy)butanoic acid
SMILESCC(=O)OCOCCCC(=O)O
InChIInChI=1S/C7H12O5/c1-6(8)12-5-11-4-2-3-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyHXYOZLKDYOTWKC-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.39
Rot. Bonds6

About 4-(acetyloxymethoxy)butanoic acid

4-(acetyloxymethoxy)butanoic acid (PubChem CID 90487624) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-(acetyloxymethoxy)butanoic acid.

Molecular Properties

Compound Name4-(acetyloxymethoxy)butanoic acid
PubChem CID90487624
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name4-(acetyloxymethoxy)butanoic acid
SMILESCC(=O)OCOCCCC(=O)O
InChIInChI=1S/C7H12O5/c1-6(8)12-5-11-4-2-3-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyHXYOZLKDYOTWKC-UHFFFAOYSA-N
XLogP0.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-acetyloxypentanoic acid
CID 12642003
13-acetyloxytridecanoic acid
CID 10084643
22-acetyloxydocosanoic acid
CID 91481566
6-(hexoxymethoxy)-6-oxohexanoic acid
CID 174474614
2-(2-methoxyethoxy)ethoxymethyl acetate
CID 87088322
4-(2-methylprop-2-enoxy)butanoic acid
CID 10103402
8-(3-carboxypropoxy)octanoic acid
CID 154155651
4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]butanoic acid
CID 75202538
4-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoic acid
CID 175454355
4-(3-methoxypropoxy)butanoic acid
CID 60918159
4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one
CID 138698588
acetic acid;acetyloxymethyl acetate
CID 175421869

Frequently Asked Questions

What is the IUPAC name of 4-(acetyloxymethoxy)butanoic acid?
The IUPAC name of 4-(acetyloxymethoxy)butanoic acid (CID 90487624) is 4-(acetyloxymethoxy)butanoic acid.
What is the SMILES notation for 4-(acetyloxymethoxy)butanoic acid?
The canonical SMILES for 4-(acetyloxymethoxy)butanoic acid is CC(=O)OCOCCCC(=O)O.
What is the InChIKey of 4-(acetyloxymethoxy)butanoic acid?
The InChIKey is HXYOZLKDYOTWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-6(8)12-5-11-4-2-3-7(9)10/h2-5H2,1H3,(H,9,10).
What are the key properties of 4-(acetyloxymethoxy)butanoic acid?
4-(acetyloxymethoxy)butanoic acid has a molecular weight of 176.17 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acetyloxymethoxy)butanoic acid is sourced from PubChem (CID 90487624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).