ethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate

C12H22O4 — CID 3761942

IUPACethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate
SMILESCCOC(=O)CC1(C)OCC(C)(CC)CO1
InChIInChI=1S/C12H22O4/c1-5-11(3)8-15-12(4,16-9-11)7-10(13)14-6-2/h5-9H2,1-4H3
InChIKeyCCIRSIGROJNVQW-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds4

About ethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate

ethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate (PubChem CID 3761942) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate
PubChem CID3761942
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate
SMILESCCOC(=O)CC1(C)OCC(C)(CC)CO1
InChIInChI=1S/C12H22O4/c1-5-11(3)8-15-12(4,16-9-11)7-10(13)14-6-2/h5-9H2,1-4H3
InChIKeyCCIRSIGROJNVQW-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate?
The IUPAC name of ethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate (CID 3761942) is ethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate is CCOC(=O)CC1(C)OCC(C)(CC)CO1.
What is the InChIKey of ethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate?
The InChIKey is CCIRSIGROJNVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-11(3)8-15-12(4,16-9-11)7-10(13)14-6-2/h5-9H2,1-4H3.
What are the key properties of ethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate?
ethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate has a molecular weight of 230.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-ethyl-2,5-dimethyl-1,3-dioxan-2-yl)acetate is sourced from PubChem (CID 3761942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).