4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid

C12H18O9 — CID 58041440

IUPAC4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid
SMILESCC(OC(=O)COC(=O)CCC(=O)O)C(=O)OCCCO
InChIInChI=1S/C12H18O9/c1-8(12(18)19-6-2-5-13)21-11(17)7-20-10(16)4-3-9(14)15/h8,13H,2-7H2,1H3,(H,14,15)
InChIKeyXPHSANORYCLHAW-UHFFFAOYSA-N
MW306.27 g/mol
LogP-0.75
Rot. Bonds10

About 4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid

4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid (PubChem CID 58041440) has the molecular formula C12H18O9 and a molecular weight of 306.27 g/mol. Its IUPAC name is 4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid
PubChem CID58041440
Molecular FormulaC12H18O9
Molecular Weight306.27 g/mol
Exact Mass306.10
IUPAC Name4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid
SMILESCC(OC(=O)COC(=O)CCC(=O)O)C(=O)OCCCO
InChIInChI=1S/C12H18O9/c1-8(12(18)19-6-2-5-13)21-11(17)7-20-10(16)4-3-9(14)15/h8,13H,2-7H2,1H3,(H,14,15)
InChIKeyXPHSANORYCLHAW-UHFFFAOYSA-N
XLogP-0.75
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
CID 162489298
2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol
CID 159916580
5-O-[1-[2-(2-hydroxyethoxy)-2-oxoethoxy]-1-oxopropan-2-yl] 1-O-(2-hydroxyethyl) pentanedioate
CID 58807583
4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid
CID 126736358
4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid
CID 169311811
4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid
CID 169311809
bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid
CID 174534613
2-methoxyethyl 2-(2-methoxyacetyl)oxypropanoate
CID 159353149
3-hydroxypropyl 4-methylpentanoate
CID 87401837
4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
CID 174659334
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
6-hydroxyhexanoic acid;6-hydroxyhexyl 2-hydroxypropanoate
CID 18471853

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid (CID 58041440) is 4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid is CC(OC(=O)COC(=O)CCC(=O)O)C(=O)OCCCO.
What is the InChIKey of 4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid?
The InChIKey is XPHSANORYCLHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O9/c1-8(12(18)19-6-2-5-13)21-11(17)7-20-10(16)4-3-9(14)15/h8,13H,2-7H2,1H3,(H,14,15).
What are the key properties of 4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid?
4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid has a molecular weight of 306.27 g/mol, XLogP of -0.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 58041440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).