lithium 3-oxo-3-propoxypropanoate

C6H9LiO4 — CID 87491607

IUPAClithium 3-oxo-3-propoxypropanoate
SMILESCCCOC(=O)CC(=O)[O-].[Li+]
InChIInChI=1S/C6H10O4.Li/c1-2-3-10-6(9)4-5(7)8;/h2-4H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyRGEQBXRWZNWGIC-UHFFFAOYSA-M
MW152.08 g/mol
LogP-3.92
Rot. Bonds4

About lithium 3-oxo-3-propoxypropanoate

lithium 3-oxo-3-propoxypropanoate (PubChem CID 87491607) has the molecular formula C6H9LiO4 and a molecular weight of 152.08 g/mol. Its IUPAC name is lithium 3-oxo-3-propoxypropanoate.

Molecular Properties

Compound Namelithium 3-oxo-3-propoxypropanoate
PubChem CID87491607
Molecular FormulaC6H9LiO4
Molecular Weight152.08 g/mol
Exact Mass152.07
IUPAC Namelithium 3-oxo-3-propoxypropanoate
SMILESCCCOC(=O)CC(=O)[O-].[Li+]
InChIInChI=1S/C6H10O4.Li/c1-2-3-10-6(9)4-5(7)8;/h2-4H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyRGEQBXRWZNWGIC-UHFFFAOYSA-M
XLogP-3.92
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.08
LogP ≤ 5-3.92
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

3-oxo-3-propoxypropanoate
CID 71358122
butane;3-oxo-3-propoxypropanoate
CID 22486022
cesium 3-oxo-3-pentoxypropanoate
CID 87493423
tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+)
CID 175773984
potassium;dipropyl 2-oxobutanedioate;hydride
CID 173344043
hydride;3-oxo-3-propoxypropanoic acid;rubidium(1+)
CID 173091928
3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane
CID 159455163
propyl 3-hydroxypropanoate
CID 12778693
magnesium propyl carbonate
CID 22154995
calcium propyl carbonate
CID 158672692
methane;propyl butanoate
CID 157187060
propyl 2-fluoroacetate
CID 24957

Frequently Asked Questions

What is the IUPAC name of lithium 3-oxo-3-propoxypropanoate?
The IUPAC name of lithium 3-oxo-3-propoxypropanoate (CID 87491607) is lithium 3-oxo-3-propoxypropanoate.
What is the SMILES notation for lithium 3-oxo-3-propoxypropanoate?
The canonical SMILES for lithium 3-oxo-3-propoxypropanoate is CCCOC(=O)CC(=O)[O-].[Li+].
What is the InChIKey of lithium 3-oxo-3-propoxypropanoate?
The InChIKey is RGEQBXRWZNWGIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4.Li/c1-2-3-10-6(9)4-5(7)8;/h2-4H2,1H3,(H,7,8);/q;+1/p-1.
What are the key properties of lithium 3-oxo-3-propoxypropanoate?
lithium 3-oxo-3-propoxypropanoate has a molecular weight of 152.08 g/mol, XLogP of -3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-oxo-3-propoxypropanoate is sourced from PubChem (CID 87491607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).