1-chloro-3,3-dimethylbut-1-yne

C6H9Cl — CID 11423579

IUPAC1-chloro-3,3-dimethylbut-1-yne
SMILESCC(C)(C)C#CCl
InChIInChI=1S/C6H9Cl/c1-6(2,3)4-5-7/h1-3H3
InChIKeyZJDXXYUIDITZRQ-UHFFFAOYSA-N
MW116.59 g/mol
LogP2.23
Rot. Bonds

About 1-chloro-3,3-dimethylbut-1-yne

1-chloro-3,3-dimethylbut-1-yne (PubChem CID 11423579) has the molecular formula C6H9Cl and a molecular weight of 116.59 g/mol. Its IUPAC name is 1-chloro-3,3-dimethylbut-1-yne.

Molecular Properties

Compound Name1-chloro-3,3-dimethylbut-1-yne
PubChem CID11423579
Molecular FormulaC6H9Cl
Molecular Weight116.59 g/mol
Exact Mass116.04
IUPAC Name1-chloro-3,3-dimethylbut-1-yne
SMILESCC(C)(C)C#CCl
InChIInChI=1S/C6H9Cl/c1-6(2,3)4-5-7/h1-3H3
InChIKeyZJDXXYUIDITZRQ-UHFFFAOYSA-N
XLogP2.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.59
LogP ≤ 52.23
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

tert-butyl-(3,3-dimethylbut-1-ynyl)-dimethylsilane
CID 86138061
bis(3,3-dimethylbut-1-ynyl)-ethoxy-methylsilane
CID 178178575
lithium 3,3-dimethylbut-1-yne-1-thiolate
CID 23689751
potassium 3,3-dimethylbut-1-yne-1-thiolate
CID 23668934
1-chloro-3-ethylpent-1-yn-3-ol
CID 24092
3,3-dimethylbut-1-ynyl-tri(propan-2-yl)silane
CID 140906962
6,6-dimethyl-1-trimethylsilylhepta-1,4-diyn-3-one
CID 140863657
2-(3,3-dimethylbut-1-ynyl)oxirane
CID 118333404
2,2,17,17-tetramethyloctadeca-5,9,13-trien-3,7,11,15-tetrayne
CID 71332867
3,3-dimethylbut-1-ynyl(trimethyl)stannane
CID 11791427
4,4-dimethylpent-2-ynylsilane
CID 174378257
4,4-dimethylpent-2-yne-1-thiol
CID 57065051

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,3-dimethylbut-1-yne?
The IUPAC name of 1-chloro-3,3-dimethylbut-1-yne (CID 11423579) is 1-chloro-3,3-dimethylbut-1-yne.
What is the SMILES notation for 1-chloro-3,3-dimethylbut-1-yne?
The canonical SMILES for 1-chloro-3,3-dimethylbut-1-yne is CC(C)(C)C#CCl.
What is the InChIKey of 1-chloro-3,3-dimethylbut-1-yne?
The InChIKey is ZJDXXYUIDITZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl/c1-6(2,3)4-5-7/h1-3H3.
What are the key properties of 1-chloro-3,3-dimethylbut-1-yne?
1-chloro-3,3-dimethylbut-1-yne has a molecular weight of 116.59 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,3-dimethylbut-1-yne is sourced from PubChem (CID 11423579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).