3-oxo-3-(9-oxodecoxy)propanoic acid

C13H22O5 — CID 175694835

IUPAC3-oxo-3-(9-oxodecoxy)propanoic acid
SMILESCC(=O)CCCCCCCCOC(=O)CC(=O)O
InChIInChI=1S/C13H22O5/c1-11(14)8-6-4-2-3-5-7-9-18-13(17)10-12(15)16/h2-10H2,1H3,(H,15,16)
InChIKeyPVAHELVKBBWAKD-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.32
Rot. Bonds11

About 3-oxo-3-(9-oxodecoxy)propanoic acid

3-oxo-3-(9-oxodecoxy)propanoic acid (PubChem CID 175694835) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-oxo-3-(9-oxodecoxy)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(9-oxodecoxy)propanoic acid
PubChem CID175694835
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3-oxo-3-(9-oxodecoxy)propanoic acid
SMILESCC(=O)CCCCCCCCOC(=O)CC(=O)O
InChIInChI=1S/C13H22O5/c1-11(14)8-6-4-2-3-5-7-9-18-13(17)10-12(15)16/h2-10H2,1H3,(H,15,16)
InChIKeyPVAHELVKBBWAKD-UHFFFAOYSA-N
XLogP2.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
9-oxodecyl octanoate
CID 166041748
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid
CID 139710247
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
butyl 10-oxoundecanoate
CID 123682866
3-(11-bromoundecoxy)-3-oxopropanoic acid;butane
CID 88669054
3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid
CID 87400379

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(9-oxodecoxy)propanoic acid?
The IUPAC name of 3-oxo-3-(9-oxodecoxy)propanoic acid (CID 175694835) is 3-oxo-3-(9-oxodecoxy)propanoic acid.
What is the SMILES notation for 3-oxo-3-(9-oxodecoxy)propanoic acid?
The canonical SMILES for 3-oxo-3-(9-oxodecoxy)propanoic acid is CC(=O)CCCCCCCCOC(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-(9-oxodecoxy)propanoic acid?
The InChIKey is PVAHELVKBBWAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-11(14)8-6-4-2-3-5-7-9-18-13(17)10-12(15)16/h2-10H2,1H3,(H,15,16).
What are the key properties of 3-oxo-3-(9-oxodecoxy)propanoic acid?
3-oxo-3-(9-oxodecoxy)propanoic acid has a molecular weight of 258.31 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(9-oxodecoxy)propanoic acid is sourced from PubChem (CID 175694835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).