dilithium;2-pentylpropanedioate

C8H12Li2O4 — CID 139411543

IUPACdilithium;2-pentylpropanedioate
SMILESCCCCCC(C(=O)[O-])C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C8H14O4.2Li/c1-2-3-4-5-6(7(9)10)8(11)12;;/h6H,2-5H2,1H3,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyCPBKUKWJKGQLRF-UHFFFAOYSA-L
MW186.06 g/mol
LogP-7.31
Rot. Bonds6

About dilithium;2-pentylpropanedioate

dilithium;2-pentylpropanedioate (PubChem CID 139411543) has the molecular formula C8H12Li2O4 and a molecular weight of 186.06 g/mol. Its IUPAC name is dilithium;2-pentylpropanedioate.

Molecular Properties

Compound Namedilithium;2-pentylpropanedioate
PubChem CID139411543
Molecular FormulaC8H12Li2O4
Molecular Weight186.06 g/mol
Exact Mass186.11
IUPAC Namedilithium;2-pentylpropanedioate
SMILESCCCCCC(C(=O)[O-])C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C8H14O4.2Li/c1-2-3-4-5-6(7(9)10)8(11)12;;/h6H,2-5H2,1H3,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyCPBKUKWJKGQLRF-UHFFFAOYSA-L
XLogP-7.31
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.06
LogP ≤ 5-7.31
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-decylpropanedioate
CID 139411609
lithium;potassium;2-octylpropanedioate
CID 139411809
lithium;potassium;2-decylpropanedioate
CID 139411999
disodium;2-undecylpropanedioate
CID 139411931
disilver;2-nonylpropanedioate
CID 22008246
diazanium;2-hexadecylpropanedioate
CID 156776490
potassium;sodium;2-octylpropanedioate
CID 139411906
aluminum tris(2-acetyltetradecanoate)
CID 22342279
aluminum tris(2-acetylhexadecanoate)
CID 22342207
lithium;potassium;2-propylpropanedioate
CID 139411515
2-hexyl-3-methylidenebutanedioate
CID 23311559
magnesium 2-(2-pentyltetradecyl)propanedioate
CID 175226063

Frequently Asked Questions

What is the IUPAC name of dilithium;2-pentylpropanedioate?
The IUPAC name of dilithium;2-pentylpropanedioate (CID 139411543) is dilithium;2-pentylpropanedioate.
What is the SMILES notation for dilithium;2-pentylpropanedioate?
The canonical SMILES for dilithium;2-pentylpropanedioate is CCCCCC(C(=O)[O-])C(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;2-pentylpropanedioate?
The InChIKey is CPBKUKWJKGQLRF-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H14O4.2Li/c1-2-3-4-5-6(7(9)10)8(11)12;;/h6H,2-5H2,1H3,(H,9,10)(H,11,12);;/q;2*+1/p-2.
What are the key properties of dilithium;2-pentylpropanedioate?
dilithium;2-pentylpropanedioate has a molecular weight of 186.06 g/mol, XLogP of -7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2-pentylpropanedioate is sourced from PubChem (CID 139411543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).