lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid

C13H17LiO3 — CID 173216001

IUPAClithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid
SMILESO=C(O)C=CC=Cc1ccco1.[CH2-]CCC.[Li+]
InChIInChI=1S/C9H8O3.C4H9.Li/c10-9(11)6-2-1-4-8-5-3-7-12-8;1-3-4-2;/h1-7H,(H,10,11);1,3-4H2,2H3;/q;-1;+1
InChIKeyNTBASBIXLHKOKB-UHFFFAOYSA-N
MW228.22 g/mol
LogP0.56
Rot. Bonds4

About lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid

lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid (PubChem CID 173216001) has the molecular formula C13H17LiO3 and a molecular weight of 228.22 g/mol. Its IUPAC name is lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Namelithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid
PubChem CID173216001
Molecular FormulaC13H17LiO3
Molecular Weight228.22 g/mol
Exact Mass228.13
IUPAC Namelithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid
SMILESO=C(O)C=CC=Cc1ccco1.[CH2-]CCC.[Li+]
InChIInChI=1S/C9H8O3.C4H9.Li/c10-9(11)6-2-1-4-8-5-3-7-12-8;1-3-4-2;/h1-7H,(H,10,11);1,3-4H2,2H3;/q;-1;+1
InChIKeyNTBASBIXLHKOKB-UHFFFAOYSA-N
XLogP0.56
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)prop-2-enoic acid
CID 159116571
sodium 5-(furan-2-yl)penta-2,4-dienoate
CID 88822345
2-[(1E,3Z)-hexa-1,3-dienyl]furan
CID 102244674
1-ethoxysiline;3-(furan-2-yl)prop-2-enoic acid
CID 175907656
butyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 102254544
(2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoic acid
CID 774945
2-ethenoxyethyl 5-(furan-2-yl)penta-2,4-dienoate
CID 54353215
(2E,4E)-5-(furan-2-yl)-1-(4-propan-2-ylphenyl)penta-2,4-dien-1-one
CID 19557375
(E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid
CID 138963796
2-nona-1,3,5,7-tetraenylfuran
CID 173428871
CID 59090942
CID 59090942
(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 107564277

Frequently Asked Questions

What is the IUPAC name of lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid?
The IUPAC name of lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid (CID 173216001) is lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid.
What is the SMILES notation for lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid?
The canonical SMILES for lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid is O=C(O)C=CC=Cc1ccco1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid?
The InChIKey is NTBASBIXLHKOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.C4H9.Li/c10-9(11)6-2-1-4-8-5-3-7-12-8;1-3-4-2;/h1-7H,(H,10,11);1,3-4H2,2H3;/q;-1;+1.
What are the key properties of lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid?
lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid has a molecular weight of 228.22 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 173216001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).