5-(2,3-dihydroxypropoxy)pentan-2-one

C8H16O4 — CID 87130954

IUPAC5-(2,3-dihydroxypropoxy)pentan-2-one
SMILESCC(=O)CCCOCC(O)CO
InChIInChI=1S/C8H16O4/c1-7(10)3-2-4-12-6-8(11)5-9/h8-9,11H,2-6H2,1H3
InChIKeyOOJIDHCIUAUGSS-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.27
Rot. Bonds7

About 5-(2,3-dihydroxypropoxy)pentan-2-one

5-(2,3-dihydroxypropoxy)pentan-2-one (PubChem CID 87130954) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropoxy)pentan-2-one.

Molecular Properties

Compound Name5-(2,3-dihydroxypropoxy)pentan-2-one
PubChem CID87130954
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name5-(2,3-dihydroxypropoxy)pentan-2-one
SMILESCC(=O)CCCOCC(O)CO
InChIInChI=1S/C8H16O4/c1-7(10)3-2-4-12-6-8(11)5-9/h8-9,11H,2-6H2,1H3
InChIKeyOOJIDHCIUAUGSS-UHFFFAOYSA-N
XLogP-0.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2,3-dihydroxypropoxy)pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-20-(2,3-dihydroxypropoxy)icos-11-en-2-one
CID 87949227
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-(12-hydroxydodecoxy)propane-1,2-diol
CID 78063027
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1,2-diol
CID 88556608
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
7-(2-methylpropoxy)heptan-2-one
CID 170366767
3-(2,3-dihydroxypropoxy)-N-hydroxypropanamide
CID 141007752
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
acetic acid;3-methoxypropane-1,2-diol
CID 71422269
5-(4-methylpentoxy)pentan-2-one
CID 43793745

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropoxy)pentan-2-one?
The IUPAC name of 5-(2,3-dihydroxypropoxy)pentan-2-one (CID 87130954) is 5-(2,3-dihydroxypropoxy)pentan-2-one.
What is the SMILES notation for 5-(2,3-dihydroxypropoxy)pentan-2-one?
The canonical SMILES for 5-(2,3-dihydroxypropoxy)pentan-2-one is CC(=O)CCCOCC(O)CO.
What is the InChIKey of 5-(2,3-dihydroxypropoxy)pentan-2-one?
The InChIKey is OOJIDHCIUAUGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-7(10)3-2-4-12-6-8(11)5-9/h8-9,11H,2-6H2,1H3.
What are the key properties of 5-(2,3-dihydroxypropoxy)pentan-2-one?
5-(2,3-dihydroxypropoxy)pentan-2-one has a molecular weight of 176.21 g/mol, XLogP of -0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropoxy)pentan-2-one is sourced from PubChem (CID 87130954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).