tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate

C13H20O5 — CID 141113775

IUPACtert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate
SMILESCC(C)(C)OC(=O)CC1OC(C)(C)OC=C1C=O
InChIInChI=1S/C13H20O5/c1-12(2,3)18-11(15)6-10-9(7-14)8-16-13(4,5)17-10/h7-8,10H,6H2,1-5H3
InChIKeyZXJVCXGFEUDKMJ-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.95
Rot. Bonds3

About tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate

tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate (PubChem CID 141113775) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate
PubChem CID141113775
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nametert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate
SMILESCC(C)(C)OC(=O)CC1OC(C)(C)OC=C1C=O
InChIInChI=1S/C13H20O5/c1-12(2,3)18-11(15)6-10-9(7-14)8-16-13(4,5)17-10/h7-8,10H,6H2,1-5H3
InChIKeyZXJVCXGFEUDKMJ-UHFFFAOYSA-N
XLogP1.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 122670979
tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate
CID 18652091
tert-butyl 2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetate
CID 132509998
2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylazanium
CID 7168028
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
tert-butyl 2-[6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 22946904
tert-butyl 2-[(4R)-6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 59346953
tert-butyl 2-[(4R,6R)-6-[2-[iodo(phosphanyl)amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 143797406
tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate
CID 100933893
tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate
CID 171467689
methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 101194926

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate?
The IUPAC name of tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate (CID 141113775) is tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate is CC(C)(C)OC(=O)CC1OC(C)(C)OC=C1C=O.
What is the InChIKey of tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate?
The InChIKey is ZXJVCXGFEUDKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-12(2,3)18-11(15)6-10-9(7-14)8-16-13(4,5)17-10/h7-8,10H,6H2,1-5H3.
What are the key properties of tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate?
tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate has a molecular weight of 256.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-formyl-2,2-dimethyl-4H-1,3-dioxin-4-yl)acetate is sourced from PubChem (CID 141113775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).