lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate

C12H22LiNO2 — CID 12901924

IUPAClithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate
SMILESCC(C)=C[CH-]OC(=O)N(C(C)C)C(C)C.[Li+]
InChIInChI=1S/C12H22NO2.Li/c1-9(2)7-8-15-12(14)13(10(3)4)11(5)6;/h7-8,10-11H,1-6H3;/q-1;+1
InChIKeyOZYSZUXLJBXNDY-UHFFFAOYSA-N
MW219.25 g/mol
LogP0.37
Rot. Bonds4

About lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate

lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate (PubChem CID 12901924) has the molecular formula C12H22LiNO2 and a molecular weight of 219.25 g/mol. Its IUPAC name is lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Namelithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate
PubChem CID12901924
Molecular FormulaC12H22LiNO2
Molecular Weight219.25 g/mol
Exact Mass219.18
IUPAC Namelithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate
SMILESCC(C)=C[CH-]OC(=O)N(C(C)C)C(C)C.[Li+]
InChIInChI=1S/C12H22NO2.Li/c1-9(2)7-8-15-12(14)13(10(3)4)11(5)6;/h7-8,10-11H,1-6H3;/q-1;+1
InChIKeyOZYSZUXLJBXNDY-UHFFFAOYSA-N
XLogP0.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate?
The IUPAC name of lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate (CID 12901924) is lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate?
The canonical SMILES for lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate is CC(C)=C[CH-]OC(=O)N(C(C)C)C(C)C.[Li+].
What is the InChIKey of lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate?
The InChIKey is OZYSZUXLJBXNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO2.Li/c1-9(2)7-8-15-12(14)13(10(3)4)11(5)6;/h7-8,10-11H,1-6H3;/q-1;+1.
What are the key properties of lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate?
lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate has a molecular weight of 219.25 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 12901924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).