tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate

C12H20O5 — CID 142258058

IUPACtert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate
SMILESCCC1CC(CC(=O)OC(C)(C)C)OC(=O)O1
InChIInChI=1S/C12H20O5/c1-5-8-6-9(16-11(14)15-8)7-10(13)17-12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyATMCMARJOWCERR-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.42
Rot. Bonds3

About tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate

tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate (PubChem CID 142258058) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate
PubChem CID142258058
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nametert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate
SMILESCCC1CC(CC(=O)OC(C)(C)C)OC(=O)O1
InChIInChI=1S/C12H20O5/c1-5-8-6-9(16-11(14)15-8)7-10(13)17-12(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyATMCMARJOWCERR-UHFFFAOYSA-N
XLogP2.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium
CID 142258057
tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate
CID 155774720
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-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate
CID 140775769
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
ethyl (E)-3-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]prop-2-enoate
CID 10426646
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetate
CID 132509998
tert-butyl 2-[5-[2-(tert-butylamino)-2-oxoethyl]-3,6-dioxo-1,4-dioxan-2-yl]acetate
CID 171467689
tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate
CID 129404080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate?
The IUPAC name of tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate (CID 142258058) is tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate is CCC1CC(CC(=O)OC(C)(C)C)OC(=O)O1.
What is the InChIKey of tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate?
The InChIKey is ATMCMARJOWCERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-8-6-9(16-11(14)15-8)7-10(13)17-12(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate?
tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate has a molecular weight of 244.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate is sourced from PubChem (CID 142258058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).