2,6,6-trimethyloct-1-en-7-yne

C11H17+ — CID 157169831

IUPAC2,6,6-trimethyloct-1-en-7-yne
SMILESC#CC(C)(C)CC[CH+]C(=C)C
InChIInChI=1S/C11H17/c1-6-11(4,5)9-7-8-10(2)3/h1,8H,2,7,9H2,3-5H3/q+1
InChIKeyAKOOYCDBXNZRJZ-UHFFFAOYSA-N
MW149.26 g/mol
LogP3.21
Rot. Bonds4

About 2,6,6-trimethyloct-1-en-7-yne

2,6,6-trimethyloct-1-en-7-yne (PubChem CID 157169831) has the molecular formula C11H17+ and a molecular weight of 149.26 g/mol. Its IUPAC name is 2,6,6-trimethyloct-1-en-7-yne.

Molecular Properties

Compound Name2,6,6-trimethyloct-1-en-7-yne
PubChem CID157169831
Molecular FormulaC11H17+
Molecular Weight149.26 g/mol
Exact Mass149.13
IUPAC Name2,6,6-trimethyloct-1-en-7-yne
SMILESC#CC(C)(C)CC[CH+]C(=C)C
InChIInChI=1S/C11H17/c1-6-11(4,5)9-7-8-10(2)3/h1,8H,2,7,9H2,3-5H3/q+1
InChIKeyAKOOYCDBXNZRJZ-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,3,6-trimethylhept-1-yne
CID 54515763
3,3-dimethylocta-1,7-diyne
CID 122240234
3-ethynyl-2-methyloct-1-en-3-ol
CID 71390392
4-bromo-3,3-dimethylbut-1-yne
CID 138991433
3-methyl-3-prop-1-en-2-yloxybut-1-yne
CID 126711002
2,3,3-trimethylhex-1-en-5-yne
CID 123638102
bis(2,2-dimethylbut-3-ynyl) oxalate
CID 118020755
azane;4-methoxy-3,3-dimethylbut-1-yne
CID 155369377
3-ethyl-7-methyloct-7-en-1-yn-3-ol
CID 163496685
3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
CID 54513206
butane;2-methylbut-1-en-3-yne
CID 145419919
actinium;2-methylbut-3-yn-2-ol
CID 22980385

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyloct-1-en-7-yne?
The IUPAC name of 2,6,6-trimethyloct-1-en-7-yne (CID 157169831) is 2,6,6-trimethyloct-1-en-7-yne.
What is the SMILES notation for 2,6,6-trimethyloct-1-en-7-yne?
The canonical SMILES for 2,6,6-trimethyloct-1-en-7-yne is C#CC(C)(C)CC[CH+]C(=C)C.
What is the InChIKey of 2,6,6-trimethyloct-1-en-7-yne?
The InChIKey is AKOOYCDBXNZRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17/c1-6-11(4,5)9-7-8-10(2)3/h1,8H,2,7,9H2,3-5H3/q+1.
What are the key properties of 2,6,6-trimethyloct-1-en-7-yne?
2,6,6-trimethyloct-1-en-7-yne has a molecular weight of 149.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyloct-1-en-7-yne is sourced from PubChem (CID 157169831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).