2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane

C13H12O2 — CID 135023229

IUPAC2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane
SMILESC#C/C(=C\C1OCCO1)c1ccccc1
InChIInChI=1S/C13H12O2/c1-2-11(10-13-14-8-9-15-13)12-6-4-3-5-7-12/h1,3-7,10,13H,8-9H2/b11-10+
InChIKeyPQQOSKOJNUYCCA-ZHACJKMWSA-N
MW200.24 g/mol
LogP2.08
Rot. Bonds2

About 2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane

2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane (PubChem CID 135023229) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane
PubChem CID135023229
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane
SMILESC#C/C(=C\C1OCCO1)c1ccccc1
InChIInChI=1S/C13H12O2/c1-2-11(10-13-14-8-9-15-13)12-6-4-3-5-7-12/h1,3-7,10,13H,8-9H2/b11-10+
InChIKeyPQQOSKOJNUYCCA-ZHACJKMWSA-N
XLogP2.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane?
The IUPAC name of 2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane (CID 135023229) is 2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane?
The canonical SMILES for 2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane is C#C/C(=C\C1OCCO1)c1ccccc1.
What is the InChIKey of 2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane?
The InChIKey is PQQOSKOJNUYCCA-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H12O2/c1-2-11(10-13-14-8-9-15-13)12-6-4-3-5-7-12/h1,3-7,10,13H,8-9H2/b11-10+.
What are the key properties of 2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane?
2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane has a molecular weight of 200.24 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane is sourced from PubChem (CID 135023229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).