3,3,5-trimethyloct-6-en-1-yne

C11H18 — CID 123165264

IUPAC3,3,5-trimethyloct-6-en-1-yne
SMILESC#CC(C)(C)CC(C)C=CC
InChIInChI=1S/C11H18/c1-6-8-10(3)9-11(4,5)7-2/h2,6,8,10H,9H2,1,3-5H3
InChIKeyLXYAJRJKORYWJB-UHFFFAOYSA-N
MW150.26 g/mol
LogP3.25
Rot. Bonds3

About 3,3,5-trimethyloct-6-en-1-yne

3,3,5-trimethyloct-6-en-1-yne (PubChem CID 123165264) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is 3,3,5-trimethyloct-6-en-1-yne.

Molecular Properties

Compound Name3,3,5-trimethyloct-6-en-1-yne
PubChem CID123165264
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name3,3,5-trimethyloct-6-en-1-yne
SMILESC#CC(C)(C)CC(C)C=CC
InChIInChI=1S/C11H18/c1-6-8-10(3)9-11(4,5)7-2/h2,6,8,10H,9H2,1,3-5H3
InChIKeyLXYAJRJKORYWJB-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyloct-6-en-1-yne
CID 12176841
7-Dimethyloct-3-ene
CID 20340100
3-But-1-ynylcyclopentene
CID 124023215
5-Decene, 4-ethynyl-, (E)-
CID 5367312
6,6-Dimethylhept-2-ene
CID 53883230
(R)-3,7-dimethyloct-6-en-1-yne
CID 11378522
3-Hex-1-ynylcyclopentene
CID 45079391
4-(3,3-Dimethylbut-1-ynyl)cyclohexene
CID 86111044
5-Ethyl-4-methyloct-2-en-6-in
CID 129651520
5-Ethyl-4-methyloct-2-ene-6-yne
CID 129672957
(E)-4,4-dimethyloct-6-en-1-yne
CID 134973888
3-Hept-1-ynylcyclohexene
CID 134976437

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyloct-6-en-1-yne?
The IUPAC name of 3,3,5-trimethyloct-6-en-1-yne (CID 123165264) is 3,3,5-trimethyloct-6-en-1-yne.
What is the SMILES notation for 3,3,5-trimethyloct-6-en-1-yne?
The canonical SMILES for 3,3,5-trimethyloct-6-en-1-yne is C#CC(C)(C)CC(C)C=CC.
What is the InChIKey of 3,3,5-trimethyloct-6-en-1-yne?
The InChIKey is LXYAJRJKORYWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18/c1-6-8-10(3)9-11(4,5)7-2/h2,6,8,10H,9H2,1,3-5H3.
What are the key properties of 3,3,5-trimethyloct-6-en-1-yne?
3,3,5-trimethyloct-6-en-1-yne has a molecular weight of 150.26 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyloct-6-en-1-yne is sourced from PubChem (CID 123165264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).