lithium;sodium;2-decyl-2-phenylpropanedioate

C19H26LiNaO4 — CID 139412057

IUPAClithium;sodium;2-decyl-2-phenylpropanedioate
SMILESCCCCCCCCCCC(C(=O)[O-])(C(=O)[O-])c1ccccc1.[Li+].[Na+]
InChIInChI=1S/C19H28O4.Li.Na/c1-2-3-4-5-6-7-8-12-15-19(17(20)21,18(22)23)16-13-10-9-11-14-16;;/h9-11,13-14H,2-8,12,15H2,1H3,(H,20,21)(H,22,23);;/q;2*+1/p-2
InChIKeyQJMGYVFXBZNUPB-UHFFFAOYSA-L
MW348.34 g/mol
LogP-4.04
Rot. Bonds12

About lithium;sodium;2-decyl-2-phenylpropanedioate

lithium;sodium;2-decyl-2-phenylpropanedioate (PubChem CID 139412057) has the molecular formula C19H26LiNaO4 and a molecular weight of 348.34 g/mol. Its IUPAC name is lithium;sodium;2-decyl-2-phenylpropanedioate.

Molecular Properties

Compound Namelithium;sodium;2-decyl-2-phenylpropanedioate
PubChem CID139412057
Molecular FormulaC19H26LiNaO4
Molecular Weight348.34 g/mol
Exact Mass348.19
IUPAC Namelithium;sodium;2-decyl-2-phenylpropanedioate
SMILESCCCCCCCCCCC(C(=O)[O-])(C(=O)[O-])c1ccccc1.[Li+].[Na+]
InChIInChI=1S/C19H28O4.Li.Na/c1-2-3-4-5-6-7-8-12-15-19(17(20)21,18(22)23)16-13-10-9-11-14-16;;/h9-11,13-14H,2-8,12,15H2,1H3,(H,20,21)(H,22,23);;/q;2*+1/p-2
InChIKeyQJMGYVFXBZNUPB-UHFFFAOYSA-L
XLogP-4.04
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 5-4.04
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

dilithium;2-pentyl-2-phenylpropanedioate
CID 139412066
dilithium;2-butyl-2-phenylpropanedioate
CID 139411834
dipotassium;2-butyl-2-phenylpropanedioate
CID 139411291
2-nonyl-2-phenylpropanedioic acid
CID 70554602
potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
CID 174968534
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
sodium 2-methyl-2-phenyltetradecanoate
CID 175370916
barium(2+);2-decyl-2-phenylpropanedioic acid;hydride
CID 174968847
magnesium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174968694
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;2-decyl-2-phenylpropanedioate?
The IUPAC name of lithium;sodium;2-decyl-2-phenylpropanedioate (CID 139412057) is lithium;sodium;2-decyl-2-phenylpropanedioate.
What is the SMILES notation for lithium;sodium;2-decyl-2-phenylpropanedioate?
The canonical SMILES for lithium;sodium;2-decyl-2-phenylpropanedioate is CCCCCCCCCCC(C(=O)[O-])(C(=O)[O-])c1ccccc1.[Li+].[Na+].
What is the InChIKey of lithium;sodium;2-decyl-2-phenylpropanedioate?
The InChIKey is QJMGYVFXBZNUPB-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H28O4.Li.Na/c1-2-3-4-5-6-7-8-12-15-19(17(20)21,18(22)23)16-13-10-9-11-14-16;;/h9-11,13-14H,2-8,12,15H2,1H3,(H,20,21)(H,22,23);;/q;2*+1/p-2.
What are the key properties of lithium;sodium;2-decyl-2-phenylpropanedioate?
lithium;sodium;2-decyl-2-phenylpropanedioate has a molecular weight of 348.34 g/mol, XLogP of -4.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;2-decyl-2-phenylpropanedioate is sourced from PubChem (CID 139412057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).