(E)-3-ethylhex-2-en-4-yne

C8H12 — CID 5463470

IUPAC(E)-3-ethylhex-2-en-4-yne
SMILESCC#C/C(=C/C)CC
InChIInChI=1S/C8H12/c1-4-7-8(5-2)6-3/h5H,6H2,1-3H3/b8-5+
InChIKeyGWVWHRMKPSRNDX-VMPITWQZSA-N
MW108.18 g/mol
LogP2.37
Rot. Bonds1

About (E)-3-ethylhex-2-en-4-yne

(E)-3-ethylhex-2-en-4-yne (PubChem CID 5463470) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is (E)-3-ethylhex-2-en-4-yne.

Molecular Properties

Compound Name(E)-3-ethylhex-2-en-4-yne
PubChem CID5463470
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name(E)-3-ethylhex-2-en-4-yne
SMILESCC#C/C(=C/C)CC
InChIInChI=1S/C8H12/c1-4-7-8(5-2)6-3/h5H,6H2,1-3H3/b8-5+
InChIKeyGWVWHRMKPSRNDX-VMPITWQZSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.37
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 (E)-3-ethylhex-2-en-4-yne?
The IUPAC name of (E)-3-ethylhex-2-en-4-yne (CID 5463470) is (E)-3-ethylhex-2-en-4-yne.
What is the SMILES notation for (E)-3-ethylhex-2-en-4-yne?
The canonical SMILES for (E)-3-ethylhex-2-en-4-yne is CC#C/C(=C/C)CC.
What is the InChIKey of (E)-3-ethylhex-2-en-4-yne?
The InChIKey is GWVWHRMKPSRNDX-VMPITWQZSA-N. The full InChI is InChI=1S/C8H12/c1-4-7-8(5-2)6-3/h5H,6H2,1-3H3/b8-5+.
What are the key properties of (E)-3-ethylhex-2-en-4-yne?
(E)-3-ethylhex-2-en-4-yne has a molecular weight of 108.18 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethylhex-2-en-4-yne is sourced from PubChem (CID 5463470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).