2,5-dimethylnona-2,4-dien-6-yne

C11H16 — CID 123286787

IUPAC2,5-dimethylnona-2,4-dien-6-yne
SMILESCCC#CC(C)=CC=C(C)C
InChIInChI=1S/C11H16/c1-5-6-7-11(4)9-8-10(2)3/h8-9H,5H2,1-4H3
InChIKeySLDBVCJDJWAEJM-UHFFFAOYSA-N
MW148.25 g/mol
LogP3.31
Rot. Bonds1

About 2,5-dimethylnona-2,4-dien-6-yne

2,5-dimethylnona-2,4-dien-6-yne (PubChem CID 123286787) has the molecular formula C11H16 and a molecular weight of 148.25 g/mol. Its IUPAC name is 2,5-dimethylnona-2,4-dien-6-yne.

Molecular Properties

Compound Name2,5-dimethylnona-2,4-dien-6-yne
PubChem CID123286787
Molecular FormulaC11H16
Molecular Weight148.25 g/mol
Exact Mass148.13
IUPAC Name2,5-dimethylnona-2,4-dien-6-yne
SMILESCCC#CC(C)=CC=C(C)C
InChIInChI=1S/C11H16/c1-5-6-7-11(4)9-8-10(2)3/h8-9H,5H2,1-4H3
InChIKeySLDBVCJDJWAEJM-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylnona-2,4-dien-6-yne?
The IUPAC name of 2,5-dimethylnona-2,4-dien-6-yne (CID 123286787) is 2,5-dimethylnona-2,4-dien-6-yne.
What is the SMILES notation for 2,5-dimethylnona-2,4-dien-6-yne?
The canonical SMILES for 2,5-dimethylnona-2,4-dien-6-yne is CCC#CC(C)=CC=C(C)C.
What is the InChIKey of 2,5-dimethylnona-2,4-dien-6-yne?
The InChIKey is SLDBVCJDJWAEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16/c1-5-6-7-11(4)9-8-10(2)3/h8-9H,5H2,1-4H3.
What are the key properties of 2,5-dimethylnona-2,4-dien-6-yne?
2,5-dimethylnona-2,4-dien-6-yne has a molecular weight of 148.25 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylnona-2,4-dien-6-yne is sourced from PubChem (CID 123286787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).