bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate

C14H22O10 — CID 162489298

IUPACbis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
SMILESCC(OC(=O)CCC(=O)OC(C)C(=O)OCCO)C(=O)OCCO
InChIInChI=1S/C14H22O10/c1-9(13(19)21-7-5-15)23-11(17)3-4-12(18)24-10(2)14(20)22-8-6-16/h9-10,15-16H,3-8H2,1-2H3
InChIKeyKNJJTMVAHIMZLO-UHFFFAOYSA-N
MW350.32 g/mol
LogP-1.30
Rot. Bonds11

About bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate

bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate (PubChem CID 162489298) has the molecular formula C14H22O10 and a molecular weight of 350.32 g/mol. Its IUPAC name is bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate.

Molecular Properties

Compound Namebis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
PubChem CID162489298
Molecular FormulaC14H22O10
Molecular Weight350.32 g/mol
Exact Mass350.12
IUPAC Namebis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
SMILESCC(OC(=O)CCC(=O)OC(C)C(=O)OCCO)C(=O)OCCO
InChIInChI=1S/C14H22O10/c1-9(13(19)21-7-5-15)23-11(17)3-4-12(18)24-10(2)14(20)22-8-6-16/h9-10,15-16H,3-8H2,1-2H3
InChIKeyKNJJTMVAHIMZLO-UHFFFAOYSA-N
XLogP-1.30
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

5-O-[1-[2-(2-hydroxyethoxy)-2-oxoethoxy]-1-oxopropan-2-yl] 1-O-(2-hydroxyethyl) pentanedioate
CID 58807583
4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid
CID 58041440
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate
CID 126492818
2-hydroxyethyl (2R)-2-hydroxypropanoate
CID 14273570
(2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid
CID 135353579
[3-(4,4-dimethyl-3-oxopentan-2-yl)oxy-3-oxopropyl] 2-acetyloxypropanoate
CID 153317884
2-methoxyethyl 2-(2-methoxyacetyl)oxypropanoate
CID 159353149
[1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate
CID 59254003
2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol
CID 159916580
[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide
CID 138401878
bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate
CID 162038797

Frequently Asked Questions

What is the IUPAC name of bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate?
The IUPAC name of bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate (CID 162489298) is bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate.
What is the SMILES notation for bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate?
The canonical SMILES for bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate is CC(OC(=O)CCC(=O)OC(C)C(=O)OCCO)C(=O)OCCO.
What is the InChIKey of bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate?
The InChIKey is KNJJTMVAHIMZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O10/c1-9(13(19)21-7-5-15)23-11(17)3-4-12(18)24-10(2)14(20)22-8-6-16/h9-10,15-16H,3-8H2,1-2H3.
What are the key properties of bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate?
bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate has a molecular weight of 350.32 g/mol, XLogP of -1.30, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate is sourced from PubChem (CID 162489298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).