3-(2-hydroxybutoxy)-4-oxopentanoic acid

C9H16O5 — CID 20591609

IUPAC3-(2-hydroxybutoxy)-4-oxopentanoic acid
SMILESCCC(O)COC(CC(=O)O)C(C)=O
InChIInChI=1S/C9H16O5/c1-3-7(11)5-14-8(6(2)10)4-9(12)13/h7-8,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyQYYYKKIIOSRRPM-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.21
Rot. Bonds7

About 3-(2-hydroxybutoxy)-4-oxopentanoic acid

3-(2-hydroxybutoxy)-4-oxopentanoic acid (PubChem CID 20591609) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-(2-hydroxybutoxy)-4-oxopentanoic acid.

Molecular Properties

Compound Name3-(2-hydroxybutoxy)-4-oxopentanoic acid
PubChem CID20591609
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name3-(2-hydroxybutoxy)-4-oxopentanoic acid
SMILESCCC(O)COC(CC(=O)O)C(C)=O
InChIInChI=1S/C9H16O5/c1-3-7(11)5-14-8(6(2)10)4-9(12)13/h7-8,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyQYYYKKIIOSRRPM-UHFFFAOYSA-N
XLogP0.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybutoxy)-4-oxopentanoic acid?
The IUPAC name of 3-(2-hydroxybutoxy)-4-oxopentanoic acid (CID 20591609) is 3-(2-hydroxybutoxy)-4-oxopentanoic acid.
What is the SMILES notation for 3-(2-hydroxybutoxy)-4-oxopentanoic acid?
The canonical SMILES for 3-(2-hydroxybutoxy)-4-oxopentanoic acid is CCC(O)COC(CC(=O)O)C(C)=O.
What is the InChIKey of 3-(2-hydroxybutoxy)-4-oxopentanoic acid?
The InChIKey is QYYYKKIIOSRRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-3-7(11)5-14-8(6(2)10)4-9(12)13/h7-8,11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-hydroxybutoxy)-4-oxopentanoic acid?
3-(2-hydroxybutoxy)-4-oxopentanoic acid has a molecular weight of 204.22 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybutoxy)-4-oxopentanoic acid is sourced from PubChem (CID 20591609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).