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

C9H16O3 — CID 2780154

IUPAC2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxolane
SMILESC=CCOCC1COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-4-5-10-6-8-7-11-9(2,3)12-8/h4,8H,1,5-7H2,2-3H3
InChIKeyKDHJNSAZMYPQKD-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.34
Rot. Bonds4

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

2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxolane (PubChem CID 2780154) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxolane
PubChem CID2780154
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxolane
SMILESC=CCOCC1COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-4-5-10-6-8-7-11-9(2,3)12-8/h4,8H,1,5-7H2,2-3H3
InChIKeyKDHJNSAZMYPQKD-UHFFFAOYSA-N
XLogP1.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxolane (CID 2780154) is 2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxolane is C=CCOCC1COC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxolane?
The InChIKey is KDHJNSAZMYPQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-10-6-8-7-11-9(2,3)12-8/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxolane?
2,2-dimethyl-4-(prop-2-enoxymethyl)-1,3-dioxolane has a molecular weight of 172.22 g/mol, XLogP of 1.34, 4 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-enoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 2780154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).