2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one

C9H14O3 — CID 14335025

IUPAC2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one
SMILESC=CCC1OC(C)(C)OCC1=O
InChIInChI=1S/C9H14O3/c1-4-5-8-7(10)6-11-9(2,3)12-8/h4,8H,1,5-6H2,2-3H3
InChIKeyQZYOYFKZUOVWQY-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

About 2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one

2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one (PubChem CID 14335025) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one
PubChem CID14335025
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one
SMILESC=CCC1OC(C)(C)OCC1=O
InChIInChI=1S/C9H14O3/c1-4-5-8-7(10)6-11-9(2,3)12-8/h4,8H,1,5-6H2,2-3H3
InChIKeyQZYOYFKZUOVWQY-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-enyl-1,3-dioxan-5-one?
The IUPAC name of 2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one (CID 14335025) is 2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one.
What is the SMILES notation for 2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one?
The canonical SMILES for 2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one is C=CCC1OC(C)(C)OCC1=O.
What is the InChIKey of 2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one?
The InChIKey is QZYOYFKZUOVWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-8-7(10)6-11-9(2,3)12-8/h4,8H,1,5-6H2,2-3H3.
What are the key properties of 2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one?
2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 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-enyl-1,3-dioxan-5-one is sourced from PubChem (CID 14335025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).