lithium pent-4-enyl 2,2-dimethylpropanoate

C10H17LiO2 — CID 134860050

IUPAClithium pent-4-enyl 2,2-dimethylpropanoate
SMILES[H]/[C-]=C\CCCOC(=O)C(C)(C)C.[Li+]
InChIInChI=1S/C10H17O2.Li/c1-5-6-7-8-12-9(11)10(2,3)4;/h1,5H,6-8H2,2-4H3;/q-1;+1
InChIKeyZETGWSKNIZIHGO-UHFFFAOYSA-N
MW176.18 g/mol
LogP-0.65
Rot. Bonds4

About lithium pent-4-enyl 2,2-dimethylpropanoate

lithium pent-4-enyl 2,2-dimethylpropanoate (PubChem CID 134860050) has the molecular formula C10H17LiO2 and a molecular weight of 176.18 g/mol. Its IUPAC name is lithium pent-4-enyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namelithium pent-4-enyl 2,2-dimethylpropanoate
PubChem CID134860050
Molecular FormulaC10H17LiO2
Molecular Weight176.18 g/mol
Exact Mass176.14
IUPAC Namelithium pent-4-enyl 2,2-dimethylpropanoate
SMILES[H]/[C-]=C\CCCOC(=O)C(C)(C)C.[Li+]
InChIInChI=1S/C10H17O2.Li/c1-5-6-7-8-12-9(11)10(2,3)4;/h1,5H,6-8H2,2-4H3;/q-1;+1
InChIKeyZETGWSKNIZIHGO-UHFFFAOYSA-N
XLogP-0.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium pent-4-enyl 2,2-dimethylpropanoate?
The IUPAC name of lithium pent-4-enyl 2,2-dimethylpropanoate (CID 134860050) is lithium pent-4-enyl 2,2-dimethylpropanoate.
What is the SMILES notation for lithium pent-4-enyl 2,2-dimethylpropanoate?
The canonical SMILES for lithium pent-4-enyl 2,2-dimethylpropanoate is [H]/[C-]=C\CCCOC(=O)C(C)(C)C.[Li+].
What is the InChIKey of lithium pent-4-enyl 2,2-dimethylpropanoate?
The InChIKey is ZETGWSKNIZIHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O2.Li/c1-5-6-7-8-12-9(11)10(2,3)4;/h1,5H,6-8H2,2-4H3;/q-1;+1.
What are the key properties of lithium pent-4-enyl 2,2-dimethylpropanoate?
lithium pent-4-enyl 2,2-dimethylpropanoate has a molecular weight of 176.18 g/mol, XLogP of -0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium pent-4-enyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134860050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).