2,3-dihydroxypropyl 4-oxopentanoate;hydrate

C8H16O6 — CID 87111192

IUPAC2,3-dihydroxypropyl 4-oxopentanoate;hydrate
SMILESCC(=O)CCC(=O)OCC(O)CO.O
InChIInChI=1S/C8H14O5.H2O/c1-6(10)2-3-8(12)13-5-7(11)4-9;/h7,9,11H,2-5H2,1H3;1H2
InChIKeyJSZSUQSQNZJLAE-UHFFFAOYSA-N
MW208.21 g/mol
LogP-1.57
Rot. Bonds6

About 2,3-dihydroxypropyl 4-oxopentanoate;hydrate

2,3-dihydroxypropyl 4-oxopentanoate;hydrate (PubChem CID 87111192) has the molecular formula C8H16O6 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-oxopentanoate;hydrate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-oxopentanoate;hydrate
PubChem CID87111192
Molecular FormulaC8H16O6
Molecular Weight208.21 g/mol
Exact Mass208.09
IUPAC Name2,3-dihydroxypropyl 4-oxopentanoate;hydrate
SMILESCC(=O)CCC(=O)OCC(O)CO.O
InChIInChI=1S/C8H14O5.H2O/c1-6(10)2-3-8(12)13-5-7(11)4-9;/h7,9,11H,2-5H2,1H3;1H2
InChIKeyJSZSUQSQNZJLAE-UHFFFAOYSA-N
XLogP-1.57
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydroxypropyl butanoate
CID 175822551
bis(2,3-dihydroxypropyl) icosanedioate
CID 14631093
2,3-dihydroxypropyl 4,4-dimethylpentanoate
CID 87838530
[3-hydroxy-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
CID 87103100
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate
CID 162985486
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
[(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate
CID 164815624
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-oxopentanoate;hydrate?
The IUPAC name of 2,3-dihydroxypropyl 4-oxopentanoate;hydrate (CID 87111192) is 2,3-dihydroxypropyl 4-oxopentanoate;hydrate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-oxopentanoate;hydrate?
The canonical SMILES for 2,3-dihydroxypropyl 4-oxopentanoate;hydrate is CC(=O)CCC(=O)OCC(O)CO.O.
What is the InChIKey of 2,3-dihydroxypropyl 4-oxopentanoate;hydrate?
The InChIKey is JSZSUQSQNZJLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5.H2O/c1-6(10)2-3-8(12)13-5-7(11)4-9;/h7,9,11H,2-5H2,1H3;1H2.
What are the key properties of 2,3-dihydroxypropyl 4-oxopentanoate;hydrate?
2,3-dihydroxypropyl 4-oxopentanoate;hydrate has a molecular weight of 208.21 g/mol, XLogP of -1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-oxopentanoate;hydrate is sourced from PubChem (CID 87111192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).