3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid

C15H24O8 — CID 155250044

IUPAC3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid
SMILESCCCCCCC(CC)(OC(=O)CC(=O)O)OC(=O)CC(=O)O
InChIInChI=1S/C15H24O8/c1-3-5-6-7-8-15(4-2,22-13(20)9-11(16)17)23-14(21)10-12(18)19/h3-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPQRIJHAADYDYRH-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.10
Rot. Bonds12

About 3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid

3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid (PubChem CID 155250044) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is 3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid
PubChem CID155250044
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid
SMILESCCCCCCC(CC)(OC(=O)CC(=O)O)OC(=O)CC(=O)O
InChIInChI=1S/C15H24O8/c1-3-5-6-7-8-15(4-2,22-13(20)9-11(16)17)23-14(21)10-12(18)19/h3-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPQRIJHAADYDYRH-UHFFFAOYSA-N
XLogP2.10
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.10
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-acetyloxyundecan-3-yl acetate
CID 138404207
magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid
CID 175224843
3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid
CID 175226013
lithium;potassium;hydride;3-(7-methylnonadecan-7-yloxy)-3-oxopropanoic acid
CID 174968630
10,10-di(hexanoyloxy)octadecanoic acid
CID 167505982
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
5-decanoyloxytridecan-5-yl decanoate
CID 141172184
3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid
CID 139415571
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
bis(2,2,3-trimethyloctan-3-yl) propanedioate
CID 175226011
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid
CID 174967758

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid?
The IUPAC name of 3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid (CID 155250044) is 3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid is CCCCCCC(CC)(OC(=O)CC(=O)O)OC(=O)CC(=O)O.
What is the InChIKey of 3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid?
The InChIKey is PQRIJHAADYDYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O8/c1-3-5-6-7-8-15(4-2,22-13(20)9-11(16)17)23-14(21)10-12(18)19/h3-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid?
3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid has a molecular weight of 332.35 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid is sourced from PubChem (CID 155250044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).