3,5-dimethylhex-1-yne

C8H14 — CID 529271

IUPAC3,5-dimethylhex-1-yne
SMILESC#CC(C)CC(C)C
InChIInChI=1S/C8H14/c1-5-8(4)6-7(2)3/h1,7-8H,6H2,2-4H3
InChIKeyOMKSPQSURAIMIF-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.30
Rot. Bonds2

About 3,5-dimethylhex-1-yne

3,5-dimethylhex-1-yne (PubChem CID 529271) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is 3,5-dimethylhex-1-yne.

Molecular Properties

Compound Name3,5-dimethylhex-1-yne
PubChem CID529271
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name3,5-dimethylhex-1-yne
SMILESC#CC(C)CC(C)C
InChIInChI=1S/C8H14/c1-5-8(4)6-7(2)3/h1,7-8H,6H2,2-4H3
InChIKeyOMKSPQSURAIMIF-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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 3,5-dimethylhex-1-yne?
The IUPAC name of 3,5-dimethylhex-1-yne (CID 529271) is 3,5-dimethylhex-1-yne.
What is the SMILES notation for 3,5-dimethylhex-1-yne?
The canonical SMILES for 3,5-dimethylhex-1-yne is C#CC(C)CC(C)C.
What is the InChIKey of 3,5-dimethylhex-1-yne?
The InChIKey is OMKSPQSURAIMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-5-8(4)6-7(2)3/h1,7-8H,6H2,2-4H3.
What are the key properties of 3,5-dimethylhex-1-yne?
3,5-dimethylhex-1-yne has a molecular weight of 110.20 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylhex-1-yne is sourced from PubChem (CID 529271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).