3-ethylpent-1-yne

C7H12 — CID 519834

IUPAC3-ethylpent-1-yne
SMILESC#CC(CC)CC
InChIInChI=1S/C7H12/c1-4-7(5-2)6-3/h1,7H,5-6H2,2-3H3
InChIKeyWGWGXWSBPXLXTA-UHFFFAOYSA-N
MW96.17 g/mol
LogP2.06
Rot. Bonds2

About 3-ethylpent-1-yne

3-ethylpent-1-yne (PubChem CID 519834) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is 3-ethylpent-1-yne.

Molecular Properties

Compound Name3-ethylpent-1-yne
PubChem CID519834
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name3-ethylpent-1-yne
SMILESC#CC(CC)CC
InChIInChI=1S/C7H12/c1-4-7(5-2)6-3/h1,7H,5-6H2,2-3H3
InChIKeyWGWGXWSBPXLXTA-UHFFFAOYSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.17
LogP ≤ 52.06
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 3-ethylpent-1-yne?
The IUPAC name of 3-ethylpent-1-yne (CID 519834) is 3-ethylpent-1-yne.
What is the SMILES notation for 3-ethylpent-1-yne?
The canonical SMILES for 3-ethylpent-1-yne is C#CC(CC)CC.
What is the InChIKey of 3-ethylpent-1-yne?
The InChIKey is WGWGXWSBPXLXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12/c1-4-7(5-2)6-3/h1,7H,5-6H2,2-3H3.
What are the key properties of 3-ethylpent-1-yne?
3-ethylpent-1-yne has a molecular weight of 96.17 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpent-1-yne is sourced from PubChem (CID 519834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).