ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate

C12H22O4 — CID 121003845

IUPACethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CCOC(C)(C)O1
InChIInChI=1S/C12H22O4/c1-6-14-10(13)11(2,3)9-7-8-15-12(4,5)16-9/h9H,6-8H2,1-5H3
InChIKeyPEYDRXXDGMKLJR-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds3

About ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate

ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate (PubChem CID 121003845) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate
PubChem CID121003845
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CCOC(C)(C)O1
InChIInChI=1S/C12H22O4/c1-6-14-10(13)11(2,3)9-7-8-15-12(4,5)16-9/h9H,6-8H2,1-5H3
InChIKeyPEYDRXXDGMKLJR-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate (CID 121003845) is ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)C1CCOC(C)(C)O1.
What is the InChIKey of ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate?
The InChIKey is PEYDRXXDGMKLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-6-14-10(13)11(2,3)9-7-8-15-12(4,5)16-9/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate?
ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate has a molecular weight of 230.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate is sourced from PubChem (CID 121003845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).