4,4-dimethylhex-1-yne

C8H14 — CID 529272

IUPAC4,4-dimethylhex-1-yne
SMILESC#CCC(C)(C)CC
InChIInChI=1S/C8H14/c1-5-7-8(3,4)6-2/h1H,6-7H2,2-4H3
InChIKeyNGPYJCZSRIALNR-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.45
Rot. Bonds2

About 4,4-dimethylhex-1-yne

4,4-dimethylhex-1-yne (PubChem CID 529272) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is 4,4-dimethylhex-1-yne.

Molecular Properties

Compound Name4,4-dimethylhex-1-yne
PubChem CID529272
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name4,4-dimethylhex-1-yne
SMILESC#CCC(C)(C)CC
InChIInChI=1S/C8H14/c1-5-7-8(3,4)6-2/h1H,6-7H2,2-4H3
InChIKeyNGPYJCZSRIALNR-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhex-1-yne?
The IUPAC name of 4,4-dimethylhex-1-yne (CID 529272) is 4,4-dimethylhex-1-yne.
What is the SMILES notation for 4,4-dimethylhex-1-yne?
The canonical SMILES for 4,4-dimethylhex-1-yne is C#CCC(C)(C)CC.
What is the InChIKey of 4,4-dimethylhex-1-yne?
The InChIKey is NGPYJCZSRIALNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-5-7-8(3,4)6-2/h1H,6-7H2,2-4H3.
What are the key properties of 4,4-dimethylhex-1-yne?
4,4-dimethylhex-1-yne has a molecular weight of 110.20 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhex-1-yne is sourced from PubChem (CID 529272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).