4-ethynyl-2,2-dimethyl-1,3-dioxolane

C7H10O2 — CID 14504356

IUPAC4-ethynyl-2,2-dimethyl-1,3-dioxolane
SMILESC#CC1COC(C)(C)O1
InChIInChI=1S/C7H10O2/c1-4-6-5-8-7(2,3)9-6/h1,6H,5H2,2-3H3
InChIKeyGPNBPQQQZHDRMZ-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.77
Rot. Bonds

About 4-ethynyl-2,2-dimethyl-1,3-dioxolane

4-ethynyl-2,2-dimethyl-1,3-dioxolane (PubChem CID 14504356) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 4-ethynyl-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-ethynyl-2,2-dimethyl-1,3-dioxolane
PubChem CID14504356
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name4-ethynyl-2,2-dimethyl-1,3-dioxolane
SMILESC#CC1COC(C)(C)O1
InChIInChI=1S/C7H10O2/c1-4-6-5-8-7(2,3)9-6/h1,6H,5H2,2-3H3
InChIKeyGPNBPQQQZHDRMZ-UHFFFAOYSA-N
XLogP0.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.77
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-ethynyl-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-ethynyl-2,2-dimethyl-1,3-dioxolane (CID 14504356) is 4-ethynyl-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-ethynyl-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-ethynyl-2,2-dimethyl-1,3-dioxolane is C#CC1COC(C)(C)O1.
What is the InChIKey of 4-ethynyl-2,2-dimethyl-1,3-dioxolane?
The InChIKey is GPNBPQQQZHDRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-6-5-8-7(2,3)9-6/h1,6H,5H2,2-3H3.
What are the key properties of 4-ethynyl-2,2-dimethyl-1,3-dioxolane?
4-ethynyl-2,2-dimethyl-1,3-dioxolane has a molecular weight of 126.15 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 14504356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).