3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid

C12H18O8 — CID 172802293

IUPAC3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OCCCCCCOC(=O)CC(=O)O
InChIInChI=1S/C12H18O8/c13-9(14)7-11(17)19-5-3-1-2-4-6-20-12(18)8-10(15)16/h1-8H2,(H,13,14)(H,15,16)
InChIKeyRAHSSBVSTKELKK-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.58
Rot. Bonds11

About 3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid

3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid (PubChem CID 172802293) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
PubChem CID172802293
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OCCCCCCOC(=O)CC(=O)O
InChIInChI=1S/C12H18O8/c13-9(14)7-11(17)19-5-3-1-2-4-6-20-12(18)8-10(15)16/h1-8H2,(H,13,14)(H,15,16)
InChIKeyRAHSSBVSTKELKK-UHFFFAOYSA-N
XLogP0.58
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
3-oxo-3-(9-oxodecoxy)propanoic acid
CID 175694835
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
lithium;sodium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174968836
3-(8-methylnonoxy)-3-oxopropanoic acid
CID 87459522
3-butoxy-3-oxopropanoic acid
CID 21201188
3-(11-bromoundecoxy)-3-oxopropanoic acid;butane
CID 88669054
3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid
CID 87400379
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid (CID 172802293) is 3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OCCCCCCOC(=O)CC(=O)O.
What is the InChIKey of 3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid?
The InChIKey is RAHSSBVSTKELKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c13-9(14)7-11(17)19-5-3-1-2-4-6-20-12(18)8-10(15)16/h1-8H2,(H,13,14)(H,15,16).
What are the key properties of 3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid?
3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid has a molecular weight of 290.27 g/mol, XLogP of 0.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid is sourced from PubChem (CID 172802293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).