dilithium;2-butyl-2-phenylpropanedioate

C13H14Li2O4 — CID 139411834

IUPACdilithium;2-butyl-2-phenylpropanedioate
SMILESCCCCC(C(=O)[O-])(C(=O)[O-])c1ccccc1.[Li+].[Li+]
InChIInChI=1S/C13H16O4.2Li/c1-2-3-9-13(11(14)15,12(16)17)10-7-5-4-6-8-10;;/h4-8H,2-3,9H2,1H3,(H,14,15)(H,16,17);;/q;2*+1/p-2
InChIKeyRABZICZNHSVSBD-UHFFFAOYSA-L
MW248.13 g/mol
LogP-6.38
Rot. Bonds6

About dilithium;2-butyl-2-phenylpropanedioate

dilithium;2-butyl-2-phenylpropanedioate (PubChem CID 139411834) has the molecular formula C13H14Li2O4 and a molecular weight of 248.13 g/mol. Its IUPAC name is dilithium;2-butyl-2-phenylpropanedioate.

Molecular Properties

Compound Namedilithium;2-butyl-2-phenylpropanedioate
PubChem CID139411834
Molecular FormulaC13H14Li2O4
Molecular Weight248.13 g/mol
Exact Mass248.12
IUPAC Namedilithium;2-butyl-2-phenylpropanedioate
SMILESCCCCC(C(=O)[O-])(C(=O)[O-])c1ccccc1.[Li+].[Li+]
InChIInChI=1S/C13H16O4.2Li/c1-2-3-9-13(11(14)15,12(16)17)10-7-5-4-6-8-10;;/h4-8H,2-3,9H2,1H3,(H,14,15)(H,16,17);;/q;2*+1/p-2
InChIKeyRABZICZNHSVSBD-UHFFFAOYSA-L
XLogP-6.38
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 5-6.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dipotassium;2-butyl-2-phenylpropanedioate
CID 139411291
dilithium;2-pentyl-2-phenylpropanedioate
CID 139412066
lithium;sodium;2-decyl-2-phenylpropanedioate
CID 139412057
2-nonyl-2-phenylpropanedioic acid
CID 70554602
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
barium(2+);2-decyl-2-phenylpropanedioic acid;hydride
CID 174968847
magnesium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174968694
potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
CID 174968534
3-butyl-3-phenylheptan-2-one
CID 11776692
sodium 2-methyl-2-phenyltetradecanoate
CID 175370916
3-hydroxy-3-phenylheptanamide
CID 11253019

Frequently Asked Questions

What is the IUPAC name of dilithium;2-butyl-2-phenylpropanedioate?
The IUPAC name of dilithium;2-butyl-2-phenylpropanedioate (CID 139411834) is dilithium;2-butyl-2-phenylpropanedioate.
What is the SMILES notation for dilithium;2-butyl-2-phenylpropanedioate?
The canonical SMILES for dilithium;2-butyl-2-phenylpropanedioate is CCCCC(C(=O)[O-])(C(=O)[O-])c1ccccc1.[Li+].[Li+].
What is the InChIKey of dilithium;2-butyl-2-phenylpropanedioate?
The InChIKey is RABZICZNHSVSBD-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H16O4.2Li/c1-2-3-9-13(11(14)15,12(16)17)10-7-5-4-6-8-10;;/h4-8H,2-3,9H2,1H3,(H,14,15)(H,16,17);;/q;2*+1/p-2.
What are the key properties of dilithium;2-butyl-2-phenylpropanedioate?
dilithium;2-butyl-2-phenylpropanedioate has a molecular weight of 248.13 g/mol, XLogP of -6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2-butyl-2-phenylpropanedioate is sourced from PubChem (CID 139411834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).