lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate

C19H31LiO4 — CID 53380294

IUPAClithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate
SMILESCCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)[O-].[Li+]
InChIInChI=1S/C19H32O4.Li/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16;/h16H,3-14H2,1-2H3,(H,20,21);/q;+1/p-1/t16-;/m0./s1
InChIKeyNZVSXIMGRXFICG-NTISSMGPSA-M
MW330.39 g/mol
LogP0.68
Rot. Bonds13

About lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate

lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate (PubChem CID 53380294) has the molecular formula C19H31LiO4 and a molecular weight of 330.39 g/mol. Its IUPAC name is lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate.

Molecular Properties

Compound Namelithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate
PubChem CID53380294
Molecular FormulaC19H31LiO4
Molecular Weight330.39 g/mol
Exact Mass330.24
IUPAC Namelithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate
SMILESCCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)[O-].[Li+]
InChIInChI=1S/C19H32O4.Li/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16;/h16H,3-14H2,1-2H3,(H,20,21);/q;+1/p-1/t16-;/m0./s1
InChIKeyNZVSXIMGRXFICG-NTISSMGPSA-M
XLogP0.68
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
CID 26210710
[(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate
CID 89308269
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one
CID 102522094
(2R)-3,4-difluoro-2-heptyl-2H-furan-5-one
CID 125489263
ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
CID 59180469
sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate
CID 23715864
4-methylidene-3-octylisochromen-1-one
CID 10826080
3-butyloxiran-2-one
CID 18762090
6-undecyloxane-2,5-dione
CID 70399836
2-hexyloxetan-3-one
CID 174264263
ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate
CID 86084941

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate?
The IUPAC name of lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate (CID 53380294) is lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate.
What is the SMILES notation for lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate?
The canonical SMILES for lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate is CCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)[O-].[Li+].
What is the InChIKey of lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate?
The InChIKey is NZVSXIMGRXFICG-NTISSMGPSA-M. The full InChI is InChI=1S/C19H32O4.Li/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16;/h16H,3-14H2,1-2H3,(H,20,21);/q;+1/p-1/t16-;/m0./s1.
What are the key properties of lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate?
lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 0.68, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate is sourced from PubChem (CID 53380294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).