5-butanoyloxypentanoic acid

C9H16O4 — CID 54166172

IUPAC5-butanoyloxypentanoic acid
SMILESCCCC(=O)OCCCCC(=O)O
InChIInChI=1S/C9H16O4/c1-2-5-9(12)13-7-4-3-6-8(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyZPXQWVXFOSFRSC-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.58
Rot. Bonds7

About 5-butanoyloxypentanoic acid

5-butanoyloxypentanoic acid (PubChem CID 54166172) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 5-butanoyloxypentanoic acid.

Molecular Properties

Compound Name5-butanoyloxypentanoic acid
PubChem CID54166172
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name5-butanoyloxypentanoic acid
SMILESCCCC(=O)OCCCCC(=O)O
InChIInChI=1S/C9H16O4/c1-2-5-9(12)13-7-4-3-6-8(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyZPXQWVXFOSFRSC-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.58
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

butyl butanoate;hexanedioic acid
CID 175231996
21-tetradecanoyloxyhenicosanoic acid
CID 170564306
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491
dodecanoic acid;octyl tetradecanoate
CID 175586001
12-nonoxy-12-oxododecanoic acid
CID 156769757

Frequently Asked Questions

What is the IUPAC name of 5-butanoyloxypentanoic acid?
The IUPAC name of 5-butanoyloxypentanoic acid (CID 54166172) is 5-butanoyloxypentanoic acid.
What is the SMILES notation for 5-butanoyloxypentanoic acid?
The canonical SMILES for 5-butanoyloxypentanoic acid is CCCC(=O)OCCCCC(=O)O.
What is the InChIKey of 5-butanoyloxypentanoic acid?
The InChIKey is ZPXQWVXFOSFRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-5-9(12)13-7-4-3-6-8(10)11/h2-7H2,1H3,(H,10,11).
What are the key properties of 5-butanoyloxypentanoic acid?
5-butanoyloxypentanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyloxypentanoic acid is sourced from PubChem (CID 54166172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).