propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate

C13H22O5 — CID 23352411

IUPACpropyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate
SMILESCCCOC(=O)CC1CC(CC=O)OC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-4-7-16-12(15)9-11-8-10(5-6-14)17-13(2,3)18-11/h6,10-11H,4-5,7-9H2,1-3H3
InChIKeyBLOAXZSZNUFWLB-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.83
Rot. Bonds6

About propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate

propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 23352411) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate
PubChem CID23352411
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namepropyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate
SMILESCCCOC(=O)CC1CC(CC=O)OC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-4-7-16-12(15)9-11-8-10(5-6-14)17-13(2,3)18-11/h6,10-11H,4-5,7-9H2,1-3H3
InChIKeyBLOAXZSZNUFWLB-UHFFFAOYSA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate (CID 23352411) is propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate is CCCOC(=O)CC1CC(CC=O)OC(C)(C)O1.
What is the InChIKey of propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is BLOAXZSZNUFWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-7-16-12(15)9-11-8-10(5-6-14)17-13(2,3)18-11/h6,10-11H,4-5,7-9H2,1-3H3.
What are the key properties of propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate?
propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 258.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 23352411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).