(E)-2-but-2-ynoxybut-2-ene

C8H12O — CID 143512893

IUPAC(E)-2-but-2-ynoxybut-2-ene
SMILESCC#CCO/C(C)=C/C
InChIInChI=1S/C8H12O/c1-4-6-7-9-8(3)5-2/h5H,7H2,1-3H3/b8-5+
InChIKeyUMLZIOWXLMBSPO-VMPITWQZSA-N
MW124.18 g/mol
LogP1.95
Rot. Bonds2

About (E)-2-but-2-ynoxybut-2-ene

(E)-2-but-2-ynoxybut-2-ene (PubChem CID 143512893) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (E)-2-but-2-ynoxybut-2-ene.

Molecular Properties

Compound Name(E)-2-but-2-ynoxybut-2-ene
PubChem CID143512893
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(E)-2-but-2-ynoxybut-2-ene
SMILESCC#CCO/C(C)=C/C
InChIInChI=1S/C8H12O/c1-4-6-7-9-8(3)5-2/h5H,7H2,1-3H3/b8-5+
InChIKeyUMLZIOWXLMBSPO-VMPITWQZSA-N
XLogP1.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-but-2-ynoxybut-2-ene?
The IUPAC name of (E)-2-but-2-ynoxybut-2-ene (CID 143512893) is (E)-2-but-2-ynoxybut-2-ene.
What is the SMILES notation for (E)-2-but-2-ynoxybut-2-ene?
The canonical SMILES for (E)-2-but-2-ynoxybut-2-ene is CC#CCO/C(C)=C/C.
What is the InChIKey of (E)-2-but-2-ynoxybut-2-ene?
The InChIKey is UMLZIOWXLMBSPO-VMPITWQZSA-N. The full InChI is InChI=1S/C8H12O/c1-4-6-7-9-8(3)5-2/h5H,7H2,1-3H3/b8-5+.
What are the key properties of (E)-2-but-2-ynoxybut-2-ene?
(E)-2-but-2-ynoxybut-2-ene has a molecular weight of 124.18 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-but-2-ynoxybut-2-ene is sourced from PubChem (CID 143512893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).