(E)-1,4-bis(prop-2-ynoxy)but-2-ene

C10H12O2 — CID 102258477

IUPAC(E)-1,4-bis(prop-2-ynoxy)but-2-ene
SMILESC#CCOC/C=C/COCC#C
InChIInChI=1S/C10H12O2/c1-3-7-11-9-5-6-10-12-8-4-2/h1-2,5-6H,7-10H2/b6-5+
InChIKeyJSDKXFJLIMCEKT-AATRIKPKSA-N
MW164.20 g/mol
LogP0.84
Rot. Bonds6

About (E)-1,4-bis(prop-2-ynoxy)but-2-ene

(E)-1,4-bis(prop-2-ynoxy)but-2-ene (PubChem CID 102258477) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (E)-1,4-bis(prop-2-ynoxy)but-2-ene.

Molecular Properties

Compound Name(E)-1,4-bis(prop-2-ynoxy)but-2-ene
PubChem CID102258477
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(E)-1,4-bis(prop-2-ynoxy)but-2-ene
SMILESC#CCOC/C=C/COCC#C
InChIInChI=1S/C10H12O2/c1-3-7-11-9-5-6-10-12-8-4-2/h1-2,5-6H,7-10H2/b6-5+
InChIKeyJSDKXFJLIMCEKT-AATRIKPKSA-N
XLogP0.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-1,4-bis(prop-2-ynoxy)but-2-ene?
The IUPAC name of (E)-1,4-bis(prop-2-ynoxy)but-2-ene (CID 102258477) is (E)-1,4-bis(prop-2-ynoxy)but-2-ene.
What is the SMILES notation for (E)-1,4-bis(prop-2-ynoxy)but-2-ene?
The canonical SMILES for (E)-1,4-bis(prop-2-ynoxy)but-2-ene is C#CCOC/C=C/COCC#C.
What is the InChIKey of (E)-1,4-bis(prop-2-ynoxy)but-2-ene?
The InChIKey is JSDKXFJLIMCEKT-AATRIKPKSA-N. The full InChI is InChI=1S/C10H12O2/c1-3-7-11-9-5-6-10-12-8-4-2/h1-2,5-6H,7-10H2/b6-5+.
What are the key properties of (E)-1,4-bis(prop-2-ynoxy)but-2-ene?
(E)-1,4-bis(prop-2-ynoxy)but-2-ene has a molecular weight of 164.20 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-bis(prop-2-ynoxy)but-2-ene is sourced from PubChem (CID 102258477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).