lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide

C12H15Cl6LiO5 — CID 159724656

IUPAClithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide
SMILESCCCCOC(=O)/C=C/C(Cl)(Cl)Cl.O=C(O)/C=C\C(Cl)(Cl)Cl.[Li+].[OH-]
InChIInChI=1S/C8H11Cl3O2.C4H3Cl3O2.Li.H2O/c1-2-3-6-13-7(12)4-5-8(9,10)11;5-4(6,7)2-1-3(8)9;;/h4-5H,2-3,6H2,1H3;1-2H,(H,8,9);;1H2/q;;+1;/p-1/b5-4+;2-1-;;
InChIKeyNAMDKSQELGWFLE-FPVDKZDGSA-M
MW458.91 g/mol
LogP2.08
Rot. Bonds5

About lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide

lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide (PubChem CID 159724656) has the molecular formula C12H15Cl6LiO5 and a molecular weight of 458.91 g/mol. Its IUPAC name is lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide.

Molecular Properties

Compound Namelithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide
PubChem CID159724656
Molecular FormulaC12H15Cl6LiO5
Molecular Weight458.91 g/mol
Exact Mass455.92
IUPAC Namelithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide
SMILESCCCCOC(=O)/C=C/C(Cl)(Cl)Cl.O=C(O)/C=C\C(Cl)(Cl)Cl.[Li+].[OH-]
InChIInChI=1S/C8H11Cl3O2.C4H3Cl3O2.Li.H2O/c1-2-3-6-13-7(12)4-5-8(9,10)11;5-4(6,7)2-1-3(8)9;;/h4-5H,2-3,6H2,1H3;1-2H,(H,8,9);;1H2/q;;+1;/p-1/b5-4+;2-1-;;
InChIKeyNAMDKSQELGWFLE-FPVDKZDGSA-M
XLogP2.08
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide with MolForge

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Related Compounds

(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
CID 57489595
CID 57489595
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
butyl 5,5-dimethyl-4-oxohex-2-enoate
CID 76540398
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
butyl 4-methylpent-2-enoate
CID 91012872

Frequently Asked Questions

What is the IUPAC name of lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide?
The IUPAC name of lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide (CID 159724656) is lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide.
What is the SMILES notation for lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide?
The canonical SMILES for lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide is CCCCOC(=O)/C=C/C(Cl)(Cl)Cl.O=C(O)/C=C\C(Cl)(Cl)Cl.[Li+].[OH-].
What is the InChIKey of lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide?
The InChIKey is NAMDKSQELGWFLE-FPVDKZDGSA-M. The full InChI is InChI=1S/C8H11Cl3O2.C4H3Cl3O2.Li.H2O/c1-2-3-6-13-7(12)4-5-8(9,10)11;5-4(6,7)2-1-3(8)9;;/h4-5H,2-3,6H2,1H3;1-2H,(H,8,9);;1H2/q;;+1;/p-1/b5-4+;2-1-;;.
What are the key properties of lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide?
lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide has a molecular weight of 458.91 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide is sourced from PubChem (CID 159724656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).