3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid

C14H26O4 — CID 175226013

IUPAC3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid
SMILESCCCCCC(C)(OC(=O)CC(=O)O)C(C)(C)C
InChIInChI=1S/C14H26O4/c1-6-7-8-9-14(5,13(2,3)4)18-12(17)10-11(15)16/h6-10H2,1-5H3,(H,15,16)
InChIKeyIFVPKZJFLBAGSS-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.39
Rot. Bonds7

About 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid

3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid (PubChem CID 175226013) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid
PubChem CID175226013
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid
SMILESCCCCCC(C)(OC(=O)CC(=O)O)C(C)(C)C
InChIInChI=1S/C14H26O4/c1-6-7-8-9-14(5,13(2,3)4)18-12(17)10-11(15)16/h6-10H2,1-5H3,(H,15,16)
InChIKeyIFVPKZJFLBAGSS-UHFFFAOYSA-N
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis(2,2,3-trimethyloctan-3-yl) propanedioate
CID 175226011
lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid
CID 174967758
potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate
CID 175226268
potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
CID 175225019
potassium 3-oxo-3-(2,2,3-trimethylundecan-3-yloxy)propanoate
CID 175224927
sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
CID 174969293
magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid
CID 175224843
lithium;potassium;hydride;3-(7-methylnonadecan-7-yloxy)-3-oxopropanoic acid
CID 174968630
3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid
CID 155250044
3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid
CID 139415571
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
4-hydroxy-4-methyl-3-oxononanoic acid
CID 87314899

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid?
The IUPAC name of 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid (CID 175226013) is 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid.
What is the SMILES notation for 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid?
The canonical SMILES for 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid is CCCCCC(C)(OC(=O)CC(=O)O)C(C)(C)C.
What is the InChIKey of 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid?
The InChIKey is IFVPKZJFLBAGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-7-8-9-14(5,13(2,3)4)18-12(17)10-11(15)16/h6-10H2,1-5H3,(H,15,16).
What are the key properties of 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid?
3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid is sourced from PubChem (CID 175226013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).