dilithium;2-oxo-3-propylpentanedioate

C8H10Li2O5 — CID 23628472

IUPACdilithium;2-oxo-3-propylpentanedioate
SMILESCCCC(CC(=O)[O-])C(=O)C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C8H12O5.2Li/c1-2-3-5(4-6(9)10)7(11)8(12)13;;/h5H,2-4H2,1H3,(H,9,10)(H,12,13);;/q;2*+1/p-2
InChIKeyISCZXXZHTKAYPI-UHFFFAOYSA-L
MW200.04 g/mol
LogP-8.13
Rot. Bonds6

About dilithium;2-oxo-3-propylpentanedioate

dilithium;2-oxo-3-propylpentanedioate (PubChem CID 23628472) has the molecular formula C8H10Li2O5 and a molecular weight of 200.04 g/mol. Its IUPAC name is dilithium;2-oxo-3-propylpentanedioate.

Molecular Properties

Compound Namedilithium;2-oxo-3-propylpentanedioate
PubChem CID23628472
Molecular FormulaC8H10Li2O5
Molecular Weight200.04 g/mol
Exact Mass200.08
IUPAC Namedilithium;2-oxo-3-propylpentanedioate
SMILESCCCC(CC(=O)[O-])C(=O)C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C8H12O5.2Li/c1-2-3-5(4-6(9)10)7(11)8(12)13;;/h5H,2-4H2,1H3,(H,9,10)(H,12,13);;/q;2*+1/p-2
InChIKeyISCZXXZHTKAYPI-UHFFFAOYSA-L
XLogP-8.13
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.04
LogP ≤ 5-8.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dilithium;2-oxo-4-propylpentanedioate
CID 11805719
dilithium bis(2-propylpentanoate)
CID 140557398
potassium 3-carboxyheptanoate
CID 102118519
3-methylhexanoate
CID 22322574
dipotassium;2-ethylbutanedioate
CID 172823194
magnesium bis(3-propylhexanoate)
CID 88756226
magnesium bis(2-propylpentanoate)
CID 13327120
lithium;potassium;2-propylpropanedioate
CID 139411515
3-hydroxy-4-methylheptanoate
CID 19853472
(3R,5R)-3,5-dimethyloctanoate;rubidium(1+)
CID 59788976
3-phosphonohexanoate
CID 23202234
sodium 3-ethyl-4-oxopentanoate
CID 158418112

Frequently Asked Questions

What is the IUPAC name of dilithium;2-oxo-3-propylpentanedioate?
The IUPAC name of dilithium;2-oxo-3-propylpentanedioate (CID 23628472) is dilithium;2-oxo-3-propylpentanedioate.
What is the SMILES notation for dilithium;2-oxo-3-propylpentanedioate?
The canonical SMILES for dilithium;2-oxo-3-propylpentanedioate is CCCC(CC(=O)[O-])C(=O)C(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;2-oxo-3-propylpentanedioate?
The InChIKey is ISCZXXZHTKAYPI-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H12O5.2Li/c1-2-3-5(4-6(9)10)7(11)8(12)13;;/h5H,2-4H2,1H3,(H,9,10)(H,12,13);;/q;2*+1/p-2.
What are the key properties of dilithium;2-oxo-3-propylpentanedioate?
dilithium;2-oxo-3-propylpentanedioate has a molecular weight of 200.04 g/mol, XLogP of -8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2-oxo-3-propylpentanedioate is sourced from PubChem (CID 23628472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).