lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid

C8H13LiO2 — CID 173229660

IUPAClithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC=C.[H-].[Li+]
InChIInChI=1S/C4H6O2.C4H6.Li.H/c1-3(2)4(5)6;1-3-4-2;;/h1H2,2H3,(H,5,6);3-4H,1-2H2;;/q;;+1;-1
InChIKeyDWCHRFZKOICCAY-UHFFFAOYSA-N
MW148.13 g/mol
LogP-0.88
Rot. Bonds2

About lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid

lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid (PubChem CID 173229660) has the molecular formula C8H13LiO2 and a molecular weight of 148.13 g/mol. Its IUPAC name is lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namelithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid
PubChem CID173229660
Molecular FormulaC8H13LiO2
Molecular Weight148.13 g/mol
Exact Mass148.11
IUPAC Namelithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC=C.[H-].[Li+]
InChIInChI=1S/C4H6O2.C4H6.Li.H/c1-3(2)4(5)6;1-3-4-2;;/h1H2,2H3,(H,5,6);3-4H,1-2H2;;/q;;+1;-1
InChIKeyDWCHRFZKOICCAY-UHFFFAOYSA-N
XLogP-0.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.13
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dilithium;hydride;2-methylprop-2-enoic acid
CID 174560536
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
strontium;hydride;2-methylprop-2-enoic acid
CID 173027566
ethenamine;2-methylprop-2-enoic acid
CID 18702482
potassium;sodium;hydride;2-methylprop-2-enoic acid
CID 175065852
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
CID 131883821
CID 131883821
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443

Frequently Asked Questions

What is the IUPAC name of lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid?
The IUPAC name of lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid (CID 173229660) is lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid.
What is the SMILES notation for lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid?
The canonical SMILES for lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CC=C.[H-].[Li+].
What is the InChIKey of lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid?
The InChIKey is DWCHRFZKOICCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C4H6.Li.H/c1-3(2)4(5)6;1-3-4-2;;/h1H2,2H3,(H,5,6);3-4H,1-2H2;;/q;;+1;-1.
What are the key properties of lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid?
lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid has a molecular weight of 148.13 g/mol, XLogP of -0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid is sourced from PubChem (CID 173229660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).