2-(3-ethynylphenyl)-1,3-dioxolane

C11H10O2 — CID 19897393

IUPAC2-(3-ethynylphenyl)-1,3-dioxolane
SMILESC#Cc1cccc(C2OCCO2)c1
InChIInChI=1S/C11H10O2/c1-2-9-4-3-5-10(8-9)11-12-6-7-13-11/h1,3-5,8,11H,6-7H2
InChIKeyPJQOKBVNXBFHQW-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.71
Rot. Bonds1

About 2-(3-ethynylphenyl)-1,3-dioxolane

2-(3-ethynylphenyl)-1,3-dioxolane (PubChem CID 19897393) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-(3-ethynylphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-(3-ethynylphenyl)-1,3-dioxolane
PubChem CID19897393
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name2-(3-ethynylphenyl)-1,3-dioxolane
SMILESC#Cc1cccc(C2OCCO2)c1
InChIInChI=1S/C11H10O2/c1-2-9-4-3-5-10(8-9)11-12-6-7-13-11/h1,3-5,8,11H,6-7H2
InChIKeyPJQOKBVNXBFHQW-UHFFFAOYSA-N
XLogP1.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.71
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-(3-ethynylphenyl)-1,3-dioxolane?
The IUPAC name of 2-(3-ethynylphenyl)-1,3-dioxolane (CID 19897393) is 2-(3-ethynylphenyl)-1,3-dioxolane.
What is the SMILES notation for 2-(3-ethynylphenyl)-1,3-dioxolane?
The canonical SMILES for 2-(3-ethynylphenyl)-1,3-dioxolane is C#Cc1cccc(C2OCCO2)c1.
What is the InChIKey of 2-(3-ethynylphenyl)-1,3-dioxolane?
The InChIKey is PJQOKBVNXBFHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-2-9-4-3-5-10(8-9)11-12-6-7-13-11/h1,3-5,8,11H,6-7H2.
What are the key properties of 2-(3-ethynylphenyl)-1,3-dioxolane?
2-(3-ethynylphenyl)-1,3-dioxolane has a molecular weight of 174.20 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylphenyl)-1,3-dioxolane is sourced from PubChem (CID 19897393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).