lithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate

C6H10LiO8P — CID 174833877

IUPAClithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)P(=O)(OCO)OCO.[Li+]
InChIInChI=1S/C6H11O8P.Li/c7-3-13-15(12,14-4-8)6(11)2-1-5(9)10;/h7-8H,1-4H2,(H,9,10);/q;+1/p-1
InChIKeyOOJYCSBNKUEASD-UHFFFAOYSA-M
MW248.05 g/mol
LogP-4.83
Rot. Bonds8

About lithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate

lithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate (PubChem CID 174833877) has the molecular formula C6H10LiO8P and a molecular weight of 248.05 g/mol. Its IUPAC name is lithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate.

Molecular Properties

Compound Namelithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate
PubChem CID174833877
Molecular FormulaC6H10LiO8P
Molecular Weight248.05 g/mol
Exact Mass248.03
IUPAC Namelithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)P(=O)(OCO)OCO.[Li+]
InChIInChI=1S/C6H11O8P.Li/c7-3-13-15(12,14-4-8)6(11)2-1-5(9)10;/h7-8H,1-4H2,(H,9,10);/q;+1/p-1
InChIKeyOOJYCSBNKUEASD-UHFFFAOYSA-M
XLogP-4.83
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.05
LogP ≤ 5-4.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

lithium;methanol;4-oxo-4-phosphonobutanoate
CID 175025101
azanium;lithium;butanedioate
CID 18352245
bis(butanedioate);osmium(4+)
CID 159559487
trisodium;butanedioate;dihydrogen phosphate
CID 160603820
copper;zinc;bis(butanedioate)
CID 159835693
disodium;butanedioate;ethanol
CID 86659235
calcium bis(4-hydroxy-4-oxobutanoate)
CID 88814404
pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)
CID 161140385
4-methoxy-4-oxobutanoate
CID 6930703
4-oxoheptanedioate
CID 6995280
disodium;butanedioate;methanol
CID 160588999
butanedioate;propanedioate
CID 18423363

Frequently Asked Questions

What is the IUPAC name of lithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate?
The IUPAC name of lithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate (CID 174833877) is lithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate.
What is the SMILES notation for lithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate?
The canonical SMILES for lithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate is O=C([O-])CCC(=O)P(=O)(OCO)OCO.[Li+].
What is the InChIKey of lithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate?
The InChIKey is OOJYCSBNKUEASD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11O8P.Li/c7-3-13-15(12,14-4-8)6(11)2-1-5(9)10;/h7-8H,1-4H2,(H,9,10);/q;+1/p-1.
What are the key properties of lithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate?
lithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate has a molecular weight of 248.05 g/mol, XLogP of -4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[bis(hydroxymethoxy)phosphoryl]-4-oxobutanoate is sourced from PubChem (CID 174833877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).