5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one

C12H22O3 — CID 141234962

IUPAC5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one
SMILESCCC1(C)COC(=O)OC1(C)CC(C)C
InChIInChI=1S/C12H22O3/c1-6-11(4)8-14-10(13)15-12(11,5)7-9(2)3/h9H,6-8H2,1-5H3
InChIKeyDNWSFZKPOPQZHI-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.37
Rot. Bonds3

About 5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one

5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one (PubChem CID 141234962) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one
PubChem CID141234962
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one
SMILESCCC1(C)COC(=O)OC1(C)CC(C)C
InChIInChI=1S/C12H22O3/c1-6-11(4)8-14-10(13)15-12(11,5)7-9(2)3/h9H,6-8H2,1-5H3
InChIKeyDNWSFZKPOPQZHI-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one?
The IUPAC name of 5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one (CID 141234962) is 5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one.
What is the SMILES notation for 5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one?
The canonical SMILES for 5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one is CCC1(C)COC(=O)OC1(C)CC(C)C.
What is the InChIKey of 5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one?
The InChIKey is DNWSFZKPOPQZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-11(4)8-14-10(13)15-12(11,5)7-9(2)3/h9H,6-8H2,1-5H3.
What are the key properties of 5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one?
5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one has a molecular weight of 214.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4,5-dimethyl-4-(2-methylpropyl)-1,3-dioxan-2-one is sourced from PubChem (CID 141234962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).