ethyl 2-(2,2-dimethyloxan-4-yl)propanoate

C12H22O3 — CID 135038837

IUPACethyl 2-(2,2-dimethyloxan-4-yl)propanoate
SMILESCCOC(=O)C(C)C1CCOC(C)(C)C1
InChIInChI=1S/C12H22O3/c1-5-14-11(13)9(2)10-6-7-15-12(3,4)8-10/h9-10H,5-8H2,1-4H3
InChIKeyDGLVXQDBLHKSKV-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.39
Rot. Bonds3

About ethyl 2-(2,2-dimethyloxan-4-yl)propanoate

ethyl 2-(2,2-dimethyloxan-4-yl)propanoate (PubChem CID 135038837) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethyloxan-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethyloxan-4-yl)propanoate
PubChem CID135038837
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 2-(2,2-dimethyloxan-4-yl)propanoate
SMILESCCOC(=O)C(C)C1CCOC(C)(C)C1
InChIInChI=1S/C12H22O3/c1-5-14-11(13)9(2)10-6-7-15-12(3,4)8-10/h9-10H,5-8H2,1-4H3
InChIKeyDGLVXQDBLHKSKV-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethyloxan-4-yl)propanoate?
The IUPAC name of ethyl 2-(2,2-dimethyloxan-4-yl)propanoate (CID 135038837) is ethyl 2-(2,2-dimethyloxan-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(2,2-dimethyloxan-4-yl)propanoate?
The canonical SMILES for ethyl 2-(2,2-dimethyloxan-4-yl)propanoate is CCOC(=O)C(C)C1CCOC(C)(C)C1.
What is the InChIKey of ethyl 2-(2,2-dimethyloxan-4-yl)propanoate?
The InChIKey is DGLVXQDBLHKSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-14-11(13)9(2)10-6-7-15-12(3,4)8-10/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(2,2-dimethyloxan-4-yl)propanoate?
ethyl 2-(2,2-dimethyloxan-4-yl)propanoate has a molecular weight of 214.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethyloxan-4-yl)propanoate is sourced from PubChem (CID 135038837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).