3,3-dimethylbut-1-ynylbenzene;tungsten

C12H13W- — CID 156800823

IUPAC3,3-dimethylbut-1-ynylbenzene;tungsten
SMILESCC(C)(C)C#Cc1c[c-]ccc1.[W]
InChIInChI=1S/C12H13.W/c1-12(2,3)10-9-11-7-5-4-6-8-11;/h4-5,7-8H,1-3H3;/q-1;
InChIKeyVQDWBIBAIGNQLX-UHFFFAOYSA-N
MW341.08 g/mol
LogP2.88
Rot. Bonds

About 3,3-dimethylbut-1-ynylbenzene;tungsten

3,3-dimethylbut-1-ynylbenzene;tungsten (PubChem CID 156800823) has the molecular formula C12H13W- and a molecular weight of 341.08 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ynylbenzene;tungsten.

Molecular Properties

Compound Name3,3-dimethylbut-1-ynylbenzene;tungsten
PubChem CID156800823
Molecular FormulaC12H13W-
Molecular Weight341.08 g/mol
Exact Mass341.05
IUPAC Name3,3-dimethylbut-1-ynylbenzene;tungsten
SMILESCC(C)(C)C#Cc1c[c-]ccc1.[W]
InChIInChI=1S/C12H13.W/c1-12(2,3)10-9-11-7-5-4-6-8-11;/h4-5,7-8H,1-3H3;/q-1;
InChIKeyVQDWBIBAIGNQLX-UHFFFAOYSA-N
XLogP2.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;3,4,4-trimethyl-1-phenylpent-1-yn-3-olate
CID 177449036
[3-(3,3-dimethylbut-1-ynyl)phenyl]phosphane
CID 156800591
lithium;magnesium;benzonitrile;dichloride
CID 138967624
methylbenzene;tungsten
CID 58806185
2,4-diphenylbut-3-yn-2-ylbenzene
CID 13072781
tert-butylbenzene;2-methylpropane;tungsten(2+)
CID 155627048
3-(3,3-dimethylbut-1-ynyl)benzamide
CID 69120535
methylbenzene
CID 5150539
9,10-bis(3,3-dimethylbut-1-ynyl)anthracene
CID 102219495
acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline
CID 69120578
ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene
CID 143798052
1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene
CID 58002893

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-ynylbenzene;tungsten?
The IUPAC name of 3,3-dimethylbut-1-ynylbenzene;tungsten (CID 156800823) is 3,3-dimethylbut-1-ynylbenzene;tungsten.
What is the SMILES notation for 3,3-dimethylbut-1-ynylbenzene;tungsten?
The canonical SMILES for 3,3-dimethylbut-1-ynylbenzene;tungsten is CC(C)(C)C#Cc1c[c-]ccc1.[W].
What is the InChIKey of 3,3-dimethylbut-1-ynylbenzene;tungsten?
The InChIKey is VQDWBIBAIGNQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13.W/c1-12(2,3)10-9-11-7-5-4-6-8-11;/h4-5,7-8H,1-3H3;/q-1;.
What are the key properties of 3,3-dimethylbut-1-ynylbenzene;tungsten?
3,3-dimethylbut-1-ynylbenzene;tungsten has a molecular weight of 341.08 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-ynylbenzene;tungsten is sourced from PubChem (CID 156800823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).