5-ethynyl-5-methylnona-1,8-diene

C12H18 — CID 20828015

IUPAC5-ethynyl-5-methylnona-1,8-diene
SMILESC#CC(C)(CCC=C)CCC=C
InChIInChI=1S/C12H18/c1-5-8-10-12(4,7-3)11-9-6-2/h3,5-6H,1-2,8-11H2,4H3
InChIKeyPAKSOZTWOLFKAS-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.56
Rot. Bonds6

About 5-ethynyl-5-methylnona-1,8-diene

5-ethynyl-5-methylnona-1,8-diene (PubChem CID 20828015) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 5-ethynyl-5-methylnona-1,8-diene.

Molecular Properties

Compound Name5-ethynyl-5-methylnona-1,8-diene
PubChem CID20828015
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name5-ethynyl-5-methylnona-1,8-diene
SMILESC#CC(C)(CCC=C)CCC=C
InChIInChI=1S/C12H18/c1-5-8-10-12(4,7-3)11-9-6-2/h3,5-6H,1-2,8-11H2,4H3
InChIKeyPAKSOZTWOLFKAS-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.56
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-5-methylnona-1,8-diene?
The IUPAC name of 5-ethynyl-5-methylnona-1,8-diene (CID 20828015) is 5-ethynyl-5-methylnona-1,8-diene.
What is the SMILES notation for 5-ethynyl-5-methylnona-1,8-diene?
The canonical SMILES for 5-ethynyl-5-methylnona-1,8-diene is C#CC(C)(CCC=C)CCC=C.
What is the InChIKey of 5-ethynyl-5-methylnona-1,8-diene?
The InChIKey is PAKSOZTWOLFKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-5-8-10-12(4,7-3)11-9-6-2/h3,5-6H,1-2,8-11H2,4H3.
What are the key properties of 5-ethynyl-5-methylnona-1,8-diene?
5-ethynyl-5-methylnona-1,8-diene has a molecular weight of 162.28 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-5-methylnona-1,8-diene is sourced from PubChem (CID 20828015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).