3-methylidenepent-1-yne

C6H7- — CID 90964670

IUPAC3-methylidenepent-1-yne
SMILESC#CC(=C)[CH-]C
InChIInChI=1S/C6H7/c1-4-6(3)5-2/h1,5H,3H2,2H3/q-1
InChIKeyWPRKUNZDDUOJSP-UHFFFAOYSA-N
MW79.12 g/mol
LogP1.40
Rot. Bonds1

About 3-methylidenepent-1-yne

3-methylidenepent-1-yne (PubChem CID 90964670) has the molecular formula C6H7- and a molecular weight of 79.12 g/mol. Its IUPAC name is 3-methylidenepent-1-yne.

Molecular Properties

Compound Name3-methylidenepent-1-yne
PubChem CID90964670
Molecular FormulaC6H7-
Molecular Weight79.12 g/mol
Exact Mass79.06
IUPAC Name3-methylidenepent-1-yne
SMILESC#CC(=C)[CH-]C
InChIInChI=1S/C6H7/c1-4-6(3)5-2/h1,5H,3H2,2H3/q-1
InChIKeyWPRKUNZDDUOJSP-UHFFFAOYSA-N
XLogP1.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50079.12
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenepent-1-yne?
The IUPAC name of 3-methylidenepent-1-yne (CID 90964670) is 3-methylidenepent-1-yne.
What is the SMILES notation for 3-methylidenepent-1-yne?
The canonical SMILES for 3-methylidenepent-1-yne is C#CC(=C)[CH-]C.
What is the InChIKey of 3-methylidenepent-1-yne?
The InChIKey is WPRKUNZDDUOJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7/c1-4-6(3)5-2/h1,5H,3H2,2H3/q-1.
What are the key properties of 3-methylidenepent-1-yne?
3-methylidenepent-1-yne has a molecular weight of 79.12 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenepent-1-yne is sourced from PubChem (CID 90964670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).