5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one

C13H20O5 — CID 10587169

IUPAC5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(CCC2OCCCO2)C(=O)OC(C)(C)O1
InChIInChI=1S/C13H20O5/c1-9-10(12(14)18-13(2,3)17-9)5-6-11-15-7-4-8-16-11/h11H,4-8H2,1-3H3
InChIKeyRDFCXDZTBGCYSD-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.11
Rot. Bonds3

About 5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one

5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 10587169) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
PubChem CID10587169
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(CCC2OCCCO2)C(=O)OC(C)(C)O1
InChIInChI=1S/C13H20O5/c1-9-10(12(14)18-13(2,3)17-9)5-6-11-15-7-4-8-16-11/h11H,4-8H2,1-3H3
InChIKeyRDFCXDZTBGCYSD-UHFFFAOYSA-N
XLogP2.11
TPSA53.99 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 ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-ethoxy-2-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865297
ethyl 4-ethoxy-2-propoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865299
ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865302
ethyl 6-(difluoromethyl)-4-ethoxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865303
ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865306
ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865307
ethyl 6-(difluoromethyl)-4-ethoxy-2-propoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865308
Methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate
CID 101117299
methyl (2R,4R)-2-ethoxy-4-ethyl-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506602
methyl (2R,4S)-2-ethoxy-4-ethyl-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506603
methyl (2R,4S)-2-ethoxy-6-methyl-4-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506604
methyl (2R,4R)-2-ethoxy-6-methyl-4-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506605

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one (CID 10587169) is 5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one is CC1=C(CCC2OCCCO2)C(=O)OC(C)(C)O1.
What is the InChIKey of 5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is RDFCXDZTBGCYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-9-10(12(14)18-13(2,3)17-9)5-6-11-15-7-4-8-16-11/h11H,4-8H2,1-3H3.
What are the key properties of 5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 256.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 10587169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).