5-acetyloxypentanoic acid

C7H12O4 — CID 12642003

IUPAC5-acetyloxypentanoic acid
SMILESCC(=O)OCCCCC(=O)O
InChIInChI=1S/C7H12O4/c1-6(8)11-5-3-2-4-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyFNYASEIDNGSHAA-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.80
Rot. Bonds5

About 5-acetyloxypentanoic acid

5-acetyloxypentanoic acid (PubChem CID 12642003) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 5-acetyloxypentanoic acid.

Molecular Properties

Compound Name5-acetyloxypentanoic acid
PubChem CID12642003
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name5-acetyloxypentanoic acid
SMILESCC(=O)OCCCCC(=O)O
InChIInChI=1S/C7H12O4/c1-6(8)11-5-3-2-4-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyFNYASEIDNGSHAA-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

13-acetyloxytridecanoic acid
CID 10084643
22-acetyloxydocosanoic acid
CID 91481566
icosanoic acid;octadecyl acetate
CID 160822972
11-acetyloxyundecyl acetate
CID 87784419
[(Z)-dodec-7-enyl] acetate;(Z)-tetradec-9-enoic acid
CID 157118571
dodec-8-enyl acetate;(Z)-tetradec-10-enoic acid
CID 175742696
7-chlorooct-7-enyl acetate
CID 24722134
4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one
CID 138698588
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
(10-bromo-10-oxodecyl) acetate
CID 141175497
acetyl acetate;hexanedioic acid
CID 19911082
pentadec-6-enoic acid;tridec-4-enyl acetate
CID 159316398

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxypentanoic acid?
The IUPAC name of 5-acetyloxypentanoic acid (CID 12642003) is 5-acetyloxypentanoic acid.
What is the SMILES notation for 5-acetyloxypentanoic acid?
The canonical SMILES for 5-acetyloxypentanoic acid is CC(=O)OCCCCC(=O)O.
What is the InChIKey of 5-acetyloxypentanoic acid?
The InChIKey is FNYASEIDNGSHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-6(8)11-5-3-2-4-7(9)10/h2-5H2,1H3,(H,9,10).
What are the key properties of 5-acetyloxypentanoic acid?
5-acetyloxypentanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxypentanoic acid is sourced from PubChem (CID 12642003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).