2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane

C9H14O3 — CID 3429262

IUPAC2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane
SMILESC#CCOCC1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-5-10-6-8-7-11-9(2,3)12-8/h1,8H,5-7H2,2-3H3
InChIKeyYIHVCVPUPCJWLF-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.79
Rot. Bonds3

About 2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane

2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane (PubChem CID 3429262) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane
PubChem CID3429262
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane
SMILESC#CCOCC1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-5-10-6-8-7-11-9(2,3)12-8/h1,8H,5-7H2,2-3H3
InChIKeyYIHVCVPUPCJWLF-UHFFFAOYSA-N
XLogP0.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane (CID 3429262) is 2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane is C#CCOCC1COC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane?
The InChIKey is YIHVCVPUPCJWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-10-6-8-7-11-9(2,3)12-8/h1,8H,5-7H2,2-3H3.
What are the key properties of 2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane?
2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane has a molecular weight of 170.21 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 3429262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).