4,4,9-trimethyldeca-1,7,8-trien-5-yne

C13H18 — CID 102235022

IUPAC4,4,9-trimethyldeca-1,7,8-trien-5-yne
SMILESC=CCC(C)(C)C#CC=C=C(C)C
InChIInChI=1S/C13H18/c1-6-10-13(4,5)11-8-7-9-12(2)3/h6-7H,1,10H2,2-5H3
InChIKeyCLWWSRYBABGVGX-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.71
Rot. Bonds2

About 4,4,9-trimethyldeca-1,7,8-trien-5-yne

4,4,9-trimethyldeca-1,7,8-trien-5-yne (PubChem CID 102235022) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 4,4,9-trimethyldeca-1,7,8-trien-5-yne.

Molecular Properties

Compound Name4,4,9-trimethyldeca-1,7,8-trien-5-yne
PubChem CID102235022
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name4,4,9-trimethyldeca-1,7,8-trien-5-yne
SMILESC=CCC(C)(C)C#CC=C=C(C)C
InChIInChI=1S/C13H18/c1-6-10-13(4,5)11-8-7-9-12(2)3/h6-7H,1,10H2,2-5H3
InChIKeyCLWWSRYBABGVGX-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 4,4,9-trimethyldeca-1,7,8-trien-5-yne?
The IUPAC name of 4,4,9-trimethyldeca-1,7,8-trien-5-yne (CID 102235022) is 4,4,9-trimethyldeca-1,7,8-trien-5-yne.
What is the SMILES notation for 4,4,9-trimethyldeca-1,7,8-trien-5-yne?
The canonical SMILES for 4,4,9-trimethyldeca-1,7,8-trien-5-yne is C=CCC(C)(C)C#CC=C=C(C)C.
What is the InChIKey of 4,4,9-trimethyldeca-1,7,8-trien-5-yne?
The InChIKey is CLWWSRYBABGVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-6-10-13(4,5)11-8-7-9-12(2)3/h6-7H,1,10H2,2-5H3.
What are the key properties of 4,4,9-trimethyldeca-1,7,8-trien-5-yne?
4,4,9-trimethyldeca-1,7,8-trien-5-yne has a molecular weight of 174.29 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,9-trimethyldeca-1,7,8-trien-5-yne is sourced from PubChem (CID 102235022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).