lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid)

C12H18BLiO11 — CID 175964923

IUPAClithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid)
SMILESC=CCC(C(=O)O)C(=O)O.C=CCC(C(=O)O)C(=O)O.[Li+].[O-]B(O)O
InChIInChI=1S/2C6H8O4.BH2O3.Li/c2*1-2-3-4(5(7)8)6(9)10;2-1(3)4;/h2*2,4H,1,3H2,(H,7,8)(H,9,10);2-3H;/q;;-1;+1
InChIKeyGFLKGLJLCPHVHG-UHFFFAOYSA-N
MW356.02 g/mol
LogP-4.98
Rot. Bonds8

About lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid)

lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid) (PubChem CID 175964923) has the molecular formula C12H18BLiO11 and a molecular weight of 356.02 g/mol. Its IUPAC name is lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid).

Molecular Properties

Compound Namelithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid)
PubChem CID175964923
Molecular FormulaC12H18BLiO11
Molecular Weight356.02 g/mol
Exact Mass356.11
IUPAC Namelithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid)
SMILESC=CCC(C(=O)O)C(=O)O.C=CCC(C(=O)O)C(=O)O.[Li+].[O-]B(O)O
InChIInChI=1S/2C6H8O4.BH2O3.Li/c2*1-2-3-4(5(7)8)6(9)10;2-1(3)4;/h2*2,4H,1,3H2,(H,7,8)(H,9,10);2-3H;/q;;-1;+1
InChIKeyGFLKGLJLCPHVHG-UHFFFAOYSA-N
XLogP-4.98
TPSA212.72 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.02
LogP ≤ 5-4.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxyethenyl)pent-4-enoic acid
CID 173039321
2-(2-chloroacetyl)pent-4-enoic acid
CID 87583717
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
2-hepta-1,6-dien-4-ylpropanedioic acid
CID 88756063
2-chloropent-4-enoic acid
CID 20540306
lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene
CID 175319972
tetrakis(2-acetylpent-4-enoate);titanium(4+)
CID 173063293
2-acetylpent-4-enoate;methanolate;titanium(4+)
CID 173160592
2-nitrosopent-4-enoic acid
CID 57318320
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
3-hydroxy-2-methylhex-5-enoic acid
CID 174792452

Frequently Asked Questions

What is the IUPAC name of lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid)?
The IUPAC name of lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid) (CID 175964923) is lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid).
What is the SMILES notation for lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid)?
The canonical SMILES for lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid) is C=CCC(C(=O)O)C(=O)O.C=CCC(C(=O)O)C(=O)O.[Li+].[O-]B(O)O.
What is the InChIKey of lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid)?
The InChIKey is GFLKGLJLCPHVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O4.BH2O3.Li/c2*1-2-3-4(5(7)8)6(9)10;2-1(3)4;/h2*2,4H,1,3H2,(H,7,8)(H,9,10);2-3H;/q;;-1;+1.
What are the key properties of lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid)?
lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid) has a molecular weight of 356.02 g/mol, XLogP of -4.98, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid) is sourced from PubChem (CID 175964923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).