tert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate

C12H20O6 — CID 142709377

IUPACtert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate
SMILESCOC1OCC(C=O)C(CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H20O6/c1-12(2,3)18-10(14)5-9-8(6-13)7-16-11(15-4)17-9/h6,8-9,11H,5,7H2,1-4H3
InChIKeyYQNXZDUSWGUIDS-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.88
Rot. Bonds4

About tert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate

tert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate (PubChem CID 142709377) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is tert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate
PubChem CID142709377
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nametert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate
SMILESCOC1OCC(C=O)C(CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H20O6/c1-12(2,3)18-10(14)5-9-8(6-13)7-16-11(15-4)17-9/h6,8-9,11H,5,7H2,1-4H3
InChIKeyYQNXZDUSWGUIDS-UHFFFAOYSA-N
XLogP0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 86602219
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tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate
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1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate
CID 158219461
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CID 165062523

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate?
The IUPAC name of tert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate (CID 142709377) is tert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate is COC1OCC(C=O)C(CC(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate?
The InChIKey is YQNXZDUSWGUIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-12(2,3)18-10(14)5-9-8(6-13)7-16-11(15-4)17-9/h6,8-9,11H,5,7H2,1-4H3.
What are the key properties of tert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate?
tert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate has a molecular weight of 260.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-formyl-2-methoxy-1,3-dioxan-4-yl)acetate is sourced from PubChem (CID 142709377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).