5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne

C13H16 — CID 18736310

IUPAC5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne
SMILESC#CC(=C)CC(C#C)CCC(=C)C
InChIInChI=1S/C13H16/c1-6-12(5)10-13(7-2)9-8-11(3)4/h1-2,13H,3,5,8-10H2,4H3
InChIKeyLWRJHDXTCLRMHU-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.17
Rot. Bonds5

About 5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne

5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne (PubChem CID 18736310) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne.

Molecular Properties

Compound Name5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne
PubChem CID18736310
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne
SMILESC#CC(=C)CC(C#C)CCC(=C)C
InChIInChI=1S/C13H16/c1-6-12(5)10-13(7-2)9-8-11(3)4/h1-2,13H,3,5,8-10H2,4H3
InChIKeyLWRJHDXTCLRMHU-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.17
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 5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne?
The IUPAC name of 5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne (CID 18736310) is 5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne.
What is the SMILES notation for 5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne?
The canonical SMILES for 5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne is C#CC(=C)CC(C#C)CCC(=C)C.
What is the InChIKey of 5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne?
The InChIKey is LWRJHDXTCLRMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-6-12(5)10-13(7-2)9-8-11(3)4/h1-2,13H,3,5,8-10H2,4H3.
What are the key properties of 5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne?
5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne has a molecular weight of 172.27 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methyl-7-methylidenenon-1-en-8-yne is sourced from PubChem (CID 18736310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).