[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate

C14H22O9 — CID 166042040

IUPAC[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(O)COCC(O)COC(=O)CC(C)=O
InChIInChI=1S/C14H22O9/c1-9(15)3-13(19)22-7-11(17)5-21-6-12(18)8-23-14(20)4-10(2)16/h11-12,17-18H,3-8H2,1-2H3
InChIKeyFKXLQMWFFHZQTC-UHFFFAOYSA-N
MW334.32 g/mol
LogP-1.23
Rot. Bonds12

About [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate

[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate (PubChem CID 166042040) has the molecular formula C14H22O9 and a molecular weight of 334.32 g/mol. Its IUPAC name is [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate
PubChem CID166042040
Molecular FormulaC14H22O9
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Name[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(O)COCC(O)COC(=O)CC(C)=O
InChIInChI=1S/C14H22O9/c1-9(15)3-13(19)22-7-11(17)5-21-6-12(18)8-23-14(20)4-10(2)16/h11-12,17-18H,3-8H2,1-2H3
InChIKeyFKXLQMWFFHZQTC-UHFFFAOYSA-N
XLogP-1.23
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate
CID 166042043
2,2-dimethoxyethyl 3-oxobutanoate
CID 158140754
2,3-dihydroxypropyl (3R)-4-(2,3-dihydroxypropoxy)-3-hydroxybutanoate
CID 175521399
(2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate
CID 118077612
bis(2-hydroxybutyl) propanedioate
CID 90337144
(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
CID 14218610
[2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate
CID 174928677
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] hexanoate
CID 169079692
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate?
The IUPAC name of [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate (CID 166042040) is [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate.
What is the SMILES notation for [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate?
The canonical SMILES for [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate is CC(=O)CC(=O)OCC(O)COCC(O)COC(=O)CC(C)=O.
What is the InChIKey of [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate?
The InChIKey is FKXLQMWFFHZQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O9/c1-9(15)3-13(19)22-7-11(17)5-21-6-12(18)8-23-14(20)4-10(2)16/h11-12,17-18H,3-8H2,1-2H3.
What are the key properties of [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate?
[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate has a molecular weight of 334.32 g/mol, XLogP of -1.23, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate is sourced from PubChem (CID 166042040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).