lithium;1,3-bis(prop-1-en-2-yl)benzene;butane

C16H22Li+ — CID 158400502

IUPAClithium;1,3-bis(prop-1-en-2-yl)benzene;butane
SMILESC=C(C)c1cccc(C(=C)C)c1.[CH2+]C[CH-]C.[Li+]
InChIInChI=1S/C12H14.C4H8.Li/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-3-4-2;/h5-8H,1,3H2,2,4H3;4H,1,3H2,2H3;/q;;+1
InChIKeyBWGMSNYUYKOCDE-UHFFFAOYSA-N
MW221.29 g/mol
LogP2.19
Rot. Bonds3

About lithium;1,3-bis(prop-1-en-2-yl)benzene;butane

lithium;1,3-bis(prop-1-en-2-yl)benzene;butane (PubChem CID 158400502) has the molecular formula C16H22Li+ and a molecular weight of 221.29 g/mol. Its IUPAC name is lithium;1,3-bis(prop-1-en-2-yl)benzene;butane.

Molecular Properties

Compound Namelithium;1,3-bis(prop-1-en-2-yl)benzene;butane
PubChem CID158400502
Molecular FormulaC16H22Li+
Molecular Weight221.29 g/mol
Exact Mass221.19
IUPAC Namelithium;1,3-bis(prop-1-en-2-yl)benzene;butane
SMILESC=C(C)c1cccc(C(=C)C)c1.[CH2+]C[CH-]C.[Li+]
InChIInChI=1S/C12H14.C4H8.Li/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-3-4-2;/h5-8H,1,3H2,2,4H3;4H,1,3H2,2H3;/q;;+1
InChIKeyBWGMSNYUYKOCDE-UHFFFAOYSA-N
XLogP2.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Toluene
CID 1140
O-Xylene
CID 7237
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
M-Xylene
CID 7929
P-Xylene
CID 7809
P-Cymene
CID 7463
1,2,4-Trimethylbenzene
CID 7247
Cumene
CID 7406
Butylbenzene
CID 7705
1-Ethenyl-4-methylbenzene
CID 12161

Frequently Asked Questions

What is the IUPAC name of lithium;1,3-bis(prop-1-en-2-yl)benzene;butane?
The IUPAC name of lithium;1,3-bis(prop-1-en-2-yl)benzene;butane (CID 158400502) is lithium;1,3-bis(prop-1-en-2-yl)benzene;butane.
What is the SMILES notation for lithium;1,3-bis(prop-1-en-2-yl)benzene;butane?
The canonical SMILES for lithium;1,3-bis(prop-1-en-2-yl)benzene;butane is C=C(C)c1cccc(C(=C)C)c1.[CH2+]C[CH-]C.[Li+].
What is the InChIKey of lithium;1,3-bis(prop-1-en-2-yl)benzene;butane?
The InChIKey is BWGMSNYUYKOCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14.C4H8.Li/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-3-4-2;/h5-8H,1,3H2,2,4H3;4H,1,3H2,2H3;/q;;+1.
What are the key properties of lithium;1,3-bis(prop-1-en-2-yl)benzene;butane?
lithium;1,3-bis(prop-1-en-2-yl)benzene;butane has a molecular weight of 221.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1,3-bis(prop-1-en-2-yl)benzene;butane is sourced from PubChem (CID 158400502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).