5-methyl-3-methylidenehex-1-yne

C8H12 — CID 22638461

IUPAC5-methyl-3-methylidenehex-1-yne
SMILESC#CC(=C)CC(C)C
InChIInChI=1S/C8H12/c1-5-8(4)6-7(2)3/h1,7H,4,6H2,2-3H3
InChIKeyXJBGJIHHXFXOFJ-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.22
Rot. Bonds2

About 5-methyl-3-methylidenehex-1-yne

5-methyl-3-methylidenehex-1-yne (PubChem CID 22638461) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 5-methyl-3-methylidenehex-1-yne.

Molecular Properties

Compound Name5-methyl-3-methylidenehex-1-yne
PubChem CID22638461
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name5-methyl-3-methylidenehex-1-yne
SMILESC#CC(=C)CC(C)C
InChIInChI=1S/C8H12/c1-5-8(4)6-7(2)3/h1,7H,4,6H2,2-3H3
InChIKeyXJBGJIHHXFXOFJ-UHFFFAOYSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.22
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 5-methyl-3-methylidenehex-1-yne?
The IUPAC name of 5-methyl-3-methylidenehex-1-yne (CID 22638461) is 5-methyl-3-methylidenehex-1-yne.
What is the SMILES notation for 5-methyl-3-methylidenehex-1-yne?
The canonical SMILES for 5-methyl-3-methylidenehex-1-yne is C#CC(=C)CC(C)C.
What is the InChIKey of 5-methyl-3-methylidenehex-1-yne?
The InChIKey is XJBGJIHHXFXOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-5-8(4)6-7(2)3/h1,7H,4,6H2,2-3H3.
What are the key properties of 5-methyl-3-methylidenehex-1-yne?
5-methyl-3-methylidenehex-1-yne has a molecular weight of 108.18 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-methylidenehex-1-yne is sourced from PubChem (CID 22638461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).