lithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate

C7H13LiO2 — CID 23691907

IUPAClithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate
SMILESCO/C([O-])=C/C(C)(C)C.[Li+]
InChIInChI=1S/C7H14O2.Li/c1-7(2,3)5-6(8)9-4;/h5,8H,1-4H3;/q;+1/p-1/b6-5+;
InChIKeyOMQPSRBXWCECMI-IPZCTEOASA-M
MW136.12 g/mol
LogP-2.12
Rot. Bonds1

About lithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate

lithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate (PubChem CID 23691907) has the molecular formula C7H13LiO2 and a molecular weight of 136.12 g/mol. Its IUPAC name is lithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate.

Molecular Properties

Compound Namelithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate
PubChem CID23691907
Molecular FormulaC7H13LiO2
Molecular Weight136.12 g/mol
Exact Mass136.11
IUPAC Namelithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate
SMILESCO/C([O-])=C/C(C)(C)C.[Li+]
InChIInChI=1S/C7H14O2.Li/c1-7(2,3)5-6(8)9-4;/h5,8H,1-4H3;/q;+1/p-1/b6-5+;
InChIKeyOMQPSRBXWCECMI-IPZCTEOASA-M
XLogP-2.12
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.12
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate?
The IUPAC name of lithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate (CID 23691907) is lithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate.
What is the SMILES notation for lithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate?
The canonical SMILES for lithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate is CO/C([O-])=C/C(C)(C)C.[Li+].
What is the InChIKey of lithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate?
The InChIKey is OMQPSRBXWCECMI-IPZCTEOASA-M. The full InChI is InChI=1S/C7H14O2.Li/c1-7(2,3)5-6(8)9-4;/h5,8H,1-4H3;/q;+1/p-1/b6-5+;.
What are the key properties of lithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate?
lithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate has a molecular weight of 136.12 g/mol, XLogP of -2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E)-1-methoxy-3,3-dimethylbut-1-en-1-olate is sourced from PubChem (CID 23691907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).