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

C12H18O5 — CID 10705326

IUPAC5-[2-(1,3-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(CCC2OCCO2)C(=O)OC(C)(C)O1
InChIInChI=1S/C12H18O5/c1-8-9(4-5-10-14-6-7-15-10)11(13)17-12(2,3)16-8/h10H,4-7H2,1-3H3
InChIKeyNISLIRQZMOTGLO-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.72
Rot. Bonds3

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

5-[2-(1,3-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 10705326) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-[2-(1,3-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-[2-(1,3-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
PubChem CID10705326
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name5-[2-(1,3-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(CCC2OCCO2)C(=O)OC(C)(C)O1
InChIInChI=1S/C12H18O5/c1-8-9(4-5-10-14-6-7-15-10)11(13)17-12(2,3)16-8/h10H,4-7H2,1-3H3
InChIKeyNISLIRQZMOTGLO-UHFFFAOYSA-N
XLogP1.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-4-methyl-3-propan-2-ylideneoxolan-2-one
CID 146018103
6-[3-(1,3-Dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 10586238
5-[2-(1,3-Dioxan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10587169
dimethyl (E)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-iodobut-2-enedioate
CID 11176153
2-Tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one
CID 14739289
Ethyl 2-[(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)methyl]prop-2-enoate
CID 15536940
methyl 2-butoxy-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 52912852

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-[2-(1,3-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one (CID 10705326) is 5-[2-(1,3-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-[2-(1,3-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-[2-(1,3-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one is CC1=C(CCC2OCCO2)C(=O)OC(C)(C)O1.
What is the InChIKey of 5-[2-(1,3-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is NISLIRQZMOTGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8-9(4-5-10-14-6-7-15-10)11(13)17-12(2,3)16-8/h10H,4-7H2,1-3H3.
What are the key properties of 5-[2-(1,3-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
5-[2-(1,3-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 242.27 g/mol, XLogP of 1.72, 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-dioxolan-2-yl)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 10705326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).