lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate

C9H15LiO2 — CID 134905104

IUPAClithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate
SMILESCCC/C=C\C=C(/[O-])OCC.[Li+]
InChIInChI=1S/C9H16O2.Li/c1-3-5-6-7-8-9(10)11-4-2;/h6-8,10H,3-5H2,1-2H3;/q;+1/p-1/b7-6-,9-8+;
InChIKeyYDWOFJGSTSOQJC-FTOWGUJXSA-M
MW162.16 g/mol
LogP-1.42
Rot. Bonds5

About lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate

lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate (PubChem CID 134905104) has the molecular formula C9H15LiO2 and a molecular weight of 162.16 g/mol. Its IUPAC name is lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate.

Molecular Properties

Compound Namelithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate
PubChem CID134905104
Molecular FormulaC9H15LiO2
Molecular Weight162.16 g/mol
Exact Mass162.12
IUPAC Namelithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate
SMILESCCC/C=C\C=C(/[O-])OCC.[Li+]
InChIInChI=1S/C9H16O2.Li/c1-3-5-6-7-8-9(10)11-4-2;/h6-8,10H,3-5H2,1-2H3;/q;+1/p-1/b7-6-,9-8+;
InChIKeyYDWOFJGSTSOQJC-FTOWGUJXSA-M
XLogP-1.42
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate?
The IUPAC name of lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate (CID 134905104) is lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate.
What is the SMILES notation for lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate?
The canonical SMILES for lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate is CCC/C=C\C=C(/[O-])OCC.[Li+].
What is the InChIKey of lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate?
The InChIKey is YDWOFJGSTSOQJC-FTOWGUJXSA-M. The full InChI is InChI=1S/C9H16O2.Li/c1-3-5-6-7-8-9(10)11-4-2;/h6-8,10H,3-5H2,1-2H3;/q;+1/p-1/b7-6-,9-8+;.
What are the key properties of lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate?
lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate has a molecular weight of 162.16 g/mol, XLogP of -1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (1E,3Z)-1-ethoxyhepta-1,3-dien-1-olate is sourced from PubChem (CID 134905104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).