3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid

C19H36O4 — CID 139415571

IUPAC3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid
SMILESCCCCCCC(C)(OC(=O)CC(=O)O)C(CC)CCCCC
InChIInChI=1S/C19H36O4/c1-5-8-10-12-14-19(4,23-18(22)15-17(20)21)16(7-3)13-11-9-6-2/h16H,5-15H2,1-4H3,(H,20,21)
InChIKeyJQYXXPIIOHSAJA-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.34
Rot. Bonds14

About 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid

3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid (PubChem CID 139415571) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid
PubChem CID139415571
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid
SMILESCCCCCCC(C)(OC(=O)CC(=O)O)C(CC)CCCCC
InChIInChI=1S/C19H36O4/c1-5-8-10-12-14-19(4,23-18(22)15-17(20)21)16(7-3)13-11-9-6-2/h16H,5-15H2,1-4H3,(H,20,21)
InChIKeyJQYXXPIIOHSAJA-UHFFFAOYSA-N
XLogP5.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.34
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

calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)
CID 153423862
lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate
CID 174968541
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
3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid
CID 155250044
3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid
CID 151889594
4-tert-butylundecanoic acid
CID 175010843
(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
CID 87097433
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
bis(2,2,3-trimethyloctan-3-yl) propanedioate
CID 175226011

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid?
The IUPAC name of 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid (CID 139415571) is 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid?
The canonical SMILES for 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid is CCCCCCC(C)(OC(=O)CC(=O)O)C(CC)CCCCC.
What is the InChIKey of 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid?
The InChIKey is JQYXXPIIOHSAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-8-10-12-14-19(4,23-18(22)15-17(20)21)16(7-3)13-11-9-6-2/h16H,5-15H2,1-4H3,(H,20,21).
What are the key properties of 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid?
3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid has a molecular weight of 328.49 g/mol, XLogP of 5.34, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid is sourced from PubChem (CID 139415571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).