4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane

C13H14O2 — CID 151208021

IUPAC4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane
SMILESC#Cc1ccc(C2COC(C)(C)O2)cc1
InChIInChI=1S/C13H14O2/c1-4-10-5-7-11(8-6-10)12-9-14-13(2,3)15-12/h1,5-8,12H,9H2,2-3H3
InChIKeyNJRKSRFYHMIZJI-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.49
Rot. Bonds1

About 4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane

4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 151208021) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID151208021
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane
SMILESC#Cc1ccc(C2COC(C)(C)O2)cc1
InChIInChI=1S/C13H14O2/c1-4-10-5-7-11(8-6-10)12-9-14-13(2,3)15-12/h1,5-8,12H,9H2,2-3H3
InChIKeyNJRKSRFYHMIZJI-UHFFFAOYSA-N
XLogP2.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.49
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 4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane (CID 151208021) is 4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane is C#Cc1ccc(C2COC(C)(C)O2)cc1.
What is the InChIKey of 4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is NJRKSRFYHMIZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-4-10-5-7-11(8-6-10)12-9-14-13(2,3)15-12/h1,5-8,12H,9H2,2-3H3.
What are the key properties of 4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane?
4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 202.25 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 151208021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).