lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate

C19H35LiO4 — CID 174968541

IUPAClithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate
SMILESCCCCCCC(C)(OC(=O)CC(=O)[O-])C(CC)CCCCC.[Li+]
InChIInChI=1S/C19H36O4.Li/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);/q;+1/p-1
InChIKeyBHSFVIZSSLHADX-UHFFFAOYSA-M
MW334.43 g/mol
LogP1.01
Rot. Bonds14

About lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate

lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate (PubChem CID 174968541) has the molecular formula C19H35LiO4 and a molecular weight of 334.43 g/mol. Its IUPAC name is lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate.

Molecular Properties

Compound Namelithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate
PubChem CID174968541
Molecular FormulaC19H35LiO4
Molecular Weight334.43 g/mol
Exact Mass334.27
IUPAC Namelithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate
SMILESCCCCCCC(C)(OC(=O)CC(=O)[O-])C(CC)CCCCC.[Li+]
InChIInChI=1S/C19H36O4.Li/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);/q;+1/p-1
InChIKeyBHSFVIZSSLHADX-UHFFFAOYSA-M
XLogP1.01
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 51.01
H-Bond Donors ≤ 50
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

calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)
CID 153423862
3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoic acid
CID 139415571
sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate
CID 175226070
potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
CID 175225019
sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
CID 174969293
potassium 3-oxo-3-(2,2,3-trimethylundecan-3-yloxy)propanoate
CID 175224927
lithium;sodium;2-octan-3-yl-2-octylpropanedioate
CID 139412058
potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate
CID 175226268
(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
CID 87097433
zinc bis(4-octyl-3-oxododecanoate)
CID 88804232
3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid
CID 151889594
lithium 2-ethyloctanoate
CID 155386691

Frequently Asked Questions

What is the IUPAC name of lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate?
The IUPAC name of lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate (CID 174968541) is lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate.
What is the SMILES notation for lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate?
The canonical SMILES for lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate is CCCCCCC(C)(OC(=O)CC(=O)[O-])C(CC)CCCCC.[Li+].
What is the InChIKey of lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate?
The InChIKey is BHSFVIZSSLHADX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H36O4.Li/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);/q;+1/p-1.
What are the key properties of lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate?
lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate has a molecular weight of 334.43 g/mol, XLogP of 1.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate is sourced from PubChem (CID 174968541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).