3,3-dimethylbut-1-yne chloride

C6H10Cl- — CID 131726738

IUPAC3,3-dimethylbut-1-yne chloride
SMILESC#CC(C)(C)C.[Cl-]
InChIInChI=1S/C6H10.ClH/c1-5-6(2,3)4;/h1H,2-4H3;1H/p-1
InChIKeyJLTNVCXBEZSEJK-UHFFFAOYSA-M
MW117.60 g/mol
LogP-1.33
Rot. Bonds

About 3,3-dimethylbut-1-yne chloride

3,3-dimethylbut-1-yne chloride (PubChem CID 131726738) has the molecular formula C6H10Cl- and a molecular weight of 117.60 g/mol. Its IUPAC name is 3,3-dimethylbut-1-yne chloride.

Molecular Properties

Compound Name3,3-dimethylbut-1-yne chloride
PubChem CID131726738
Molecular FormulaC6H10Cl-
Molecular Weight117.60 g/mol
Exact Mass117.05
IUPAC Name3,3-dimethylbut-1-yne chloride
SMILESC#CC(C)(C)C.[Cl-]
InChIInChI=1S/C6H10.ClH/c1-5-6(2,3)4;/h1H,2-4H3;1H/p-1
InChIKeyJLTNVCXBEZSEJK-UHFFFAOYSA-M
XLogP-1.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.60
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cobalt;3,3-dimethylbut-1-yne;methanone
CID 175068108
3,3-dimethylbut-1-yne;pent-1-yne
CID 159623707
(E)-1-bromo-3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne
CID 160782894
trimethyl(2-methylbut-3-yn-2-yl)azanium chloride
CID 134977523
actinium;2-methylbut-3-yn-2-ol
CID 22980385
(3R)-3,4,4-trimethylpent-1-yn-3-ol
CID 6994055
4-bromo-3,3-dimethylbut-1-yne
CID 138991433
2,3-difluoropent-4-yne-2,3-diol
CID 91222968
N-(2-methylbut-3-yn-2-yl)hydroxylamine;hydrochloride
CID 86154295
(2S)-2-methylbut-3-yne-1,1,2-triol
CID 164820641
3,4-dimethylpent-1-yn-3-amine
CID 10129922
4,4-dimethylhexa-1,2-dien-5-yne
CID 123395818

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-yne chloride?
The IUPAC name of 3,3-dimethylbut-1-yne chloride (CID 131726738) is 3,3-dimethylbut-1-yne chloride.
What is the SMILES notation for 3,3-dimethylbut-1-yne chloride?
The canonical SMILES for 3,3-dimethylbut-1-yne chloride is C#CC(C)(C)C.[Cl-].
What is the InChIKey of 3,3-dimethylbut-1-yne chloride?
The InChIKey is JLTNVCXBEZSEJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10.ClH/c1-5-6(2,3)4;/h1H,2-4H3;1H/p-1.
What are the key properties of 3,3-dimethylbut-1-yne chloride?
3,3-dimethylbut-1-yne chloride has a molecular weight of 117.60 g/mol, XLogP of -1.33, 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-yne chloride is sourced from PubChem (CID 131726738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).