7,9,9-trimethyldeca-1,3,5-triyne

C13H16 — CID 58641006

IUPAC7,9,9-trimethyldeca-1,3,5-triyne
SMILESC#CC#CC#CC(C)CC(C)(C)C
InChIInChI=1S/C13H16/c1-6-7-8-9-10-12(2)11-13(3,4)5/h1,12H,11H2,2-5H3
InChIKeyWAKARRFRFNORQT-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.70
Rot. Bonds1

About 7,9,9-trimethyldeca-1,3,5-triyne

7,9,9-trimethyldeca-1,3,5-triyne (PubChem CID 58641006) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 7,9,9-trimethyldeca-1,3,5-triyne.

Molecular Properties

Compound Name7,9,9-trimethyldeca-1,3,5-triyne
PubChem CID58641006
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name7,9,9-trimethyldeca-1,3,5-triyne
SMILESC#CC#CC#CC(C)CC(C)(C)C
InChIInChI=1S/C13H16/c1-6-7-8-9-10-12(2)11-13(3,4)5/h1,12H,11H2,2-5H3
InChIKeyWAKARRFRFNORQT-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.70
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 7,9,9-trimethyldeca-1,3,5-triyne?
The IUPAC name of 7,9,9-trimethyldeca-1,3,5-triyne (CID 58641006) is 7,9,9-trimethyldeca-1,3,5-triyne.
What is the SMILES notation for 7,9,9-trimethyldeca-1,3,5-triyne?
The canonical SMILES for 7,9,9-trimethyldeca-1,3,5-triyne is C#CC#CC#CC(C)CC(C)(C)C.
What is the InChIKey of 7,9,9-trimethyldeca-1,3,5-triyne?
The InChIKey is WAKARRFRFNORQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-6-7-8-9-10-12(2)11-13(3,4)5/h1,12H,11H2,2-5H3.
What are the key properties of 7,9,9-trimethyldeca-1,3,5-triyne?
7,9,9-trimethyldeca-1,3,5-triyne has a molecular weight of 172.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,9-trimethyldeca-1,3,5-triyne is sourced from PubChem (CID 58641006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).