dilithium;2-(2,4,6-trimethylphenyl)propanedioate

C12H12Li2O4 — CID 139411164

IUPACdilithium;2-(2,4,6-trimethylphenyl)propanedioate
SMILESCc1cc(C)c(C(C(=O)[O-])C(=O)[O-])c(C)c1.[Li+].[Li+]
InChIInChI=1S/C12H14O4.2Li/c1-6-4-7(2)9(8(3)5-6)10(11(13)14)12(15)16;;/h4-5,10H,1-3H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyDHPUFCAPLRHGDS-UHFFFAOYSA-L
MW234.11 g/mol
LogP-6.80
Rot. Bonds3

About dilithium;2-(2,4,6-trimethylphenyl)propanedioate

dilithium;2-(2,4,6-trimethylphenyl)propanedioate (PubChem CID 139411164) has the molecular formula C12H12Li2O4 and a molecular weight of 234.11 g/mol. Its IUPAC name is dilithium;2-(2,4,6-trimethylphenyl)propanedioate.

Molecular Properties

Compound Namedilithium;2-(2,4,6-trimethylphenyl)propanedioate
PubChem CID139411164
Molecular FormulaC12H12Li2O4
Molecular Weight234.11 g/mol
Exact Mass234.11
IUPAC Namedilithium;2-(2,4,6-trimethylphenyl)propanedioate
SMILESCc1cc(C)c(C(C(=O)[O-])C(=O)[O-])c(C)c1.[Li+].[Li+]
InChIInChI=1S/C12H14O4.2Li/c1-6-4-7(2)9(8(3)5-6)10(11(13)14)12(15)16;;/h4-5,10H,1-3H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyDHPUFCAPLRHGDS-UHFFFAOYSA-L
XLogP-6.80
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.11
LogP ≤ 5-6.80
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

barium(2+);2-(2,4,6-trimethylphenyl)propanedioate
CID 153423889
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932
gallium tris(2,4,6-trimethylbenzoate)
CID 22604109
2-phenyl-2-(2,4,6-trimethylphenyl)acetate
CID 78425392
2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene
CID 162172435
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726
3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione
CID 58964845
hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid
CID 103574351
1,2-bis(2,4,6-trimethylphenyl)propan-1-one
CID 14636852
ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
2-methoxy-2-(2,4,6-trimethylphenyl)acetic acid
CID 15709414
CID 56621266
CID 56621266

Frequently Asked Questions

What is the IUPAC name of dilithium;2-(2,4,6-trimethylphenyl)propanedioate?
The IUPAC name of dilithium;2-(2,4,6-trimethylphenyl)propanedioate (CID 139411164) is dilithium;2-(2,4,6-trimethylphenyl)propanedioate.
What is the SMILES notation for dilithium;2-(2,4,6-trimethylphenyl)propanedioate?
The canonical SMILES for dilithium;2-(2,4,6-trimethylphenyl)propanedioate is Cc1cc(C)c(C(C(=O)[O-])C(=O)[O-])c(C)c1.[Li+].[Li+].
What is the InChIKey of dilithium;2-(2,4,6-trimethylphenyl)propanedioate?
The InChIKey is DHPUFCAPLRHGDS-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14O4.2Li/c1-6-4-7(2)9(8(3)5-6)10(11(13)14)12(15)16;;/h4-5,10H,1-3H3,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of dilithium;2-(2,4,6-trimethylphenyl)propanedioate?
dilithium;2-(2,4,6-trimethylphenyl)propanedioate has a molecular weight of 234.11 g/mol, XLogP of -6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2-(2,4,6-trimethylphenyl)propanedioate is sourced from PubChem (CID 139411164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).