hex-1-en-4-yne

C6H8 — CID 10942337

IUPAChex-1-en-4-yne
SMILESC=CCC#CC
InChIInChI=1S/C6H8/c1-3-5-6-4-2/h3H,1,5H2,2H3
InChIKeyRIGMRFDIWRRSMS-UHFFFAOYSA-N
MW80.13 g/mol
LogP1.59
Rot. Bonds1

About hex-1-en-4-yne

hex-1-en-4-yne (PubChem CID 10942337) has the molecular formula C6H8 and a molecular weight of 80.13 g/mol. Its IUPAC name is hex-1-en-4-yne.

Molecular Properties

Compound Namehex-1-en-4-yne
PubChem CID10942337
Molecular FormulaC6H8
Molecular Weight80.13 g/mol
Exact Mass80.06
IUPAC Namehex-1-en-4-yne
SMILESC=CCC#CC
InChIInChI=1S/C6H8/c1-3-5-6-4-2/h3H,1,5H2,2H3
InChIKeyRIGMRFDIWRRSMS-UHFFFAOYSA-N
XLogP1.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.13
LogP ≤ 51.59
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 hex-1-en-4-yne?
The IUPAC name of hex-1-en-4-yne (CID 10942337) is hex-1-en-4-yne.
What is the SMILES notation for hex-1-en-4-yne?
The canonical SMILES for hex-1-en-4-yne is C=CCC#CC.
What is the InChIKey of hex-1-en-4-yne?
The InChIKey is RIGMRFDIWRRSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8/c1-3-5-6-4-2/h3H,1,5H2,2H3.
What are the key properties of hex-1-en-4-yne?
hex-1-en-4-yne has a molecular weight of 80.13 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-en-4-yne is sourced from PubChem (CID 10942337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).