4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one

C13H22O3 — CID 134243324

IUPAC4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one
SMILESCCCCC(C)(CC)Cc1oc(=O)oc1C
InChIInChI=1S/C13H22O3/c1-5-7-8-13(4,6-2)9-11-10(3)15-12(14)16-11/h5-9H2,1-4H3
InChIKeyAHTQOVUINIHPGO-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.69
Rot. Bonds6

About 4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one

4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one (PubChem CID 134243324) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one
PubChem CID134243324
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one
SMILESCCCCC(C)(CC)Cc1oc(=O)oc1C
InChIInChI=1S/C13H22O3/c1-5-7-8-13(4,6-2)9-11-10(3)15-12(14)16-11/h5-9H2,1-4H3
InChIKeyAHTQOVUINIHPGO-UHFFFAOYSA-N
XLogP3.69
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-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

Related Compounds

4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one
CID 167233676
4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one
CID 10510878
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate
CID 166842545
5-ethyl-5-methylundecane
CID 57491570
5-ethyl-5-methylhenicosane
CID 86034991
5-ethyl-5-methylhentetracontane
CID 123896152
4-ethyl-4-methyloctane;propane
CID 176660925
4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one
CID 166842506
2-(3-ethyl-3-methylheptyl)-5-methyl-1,3,4-oxadiazole
CID 155358788
3-ethyl-3-methyltetradecane
CID 54159558
3-ethyl-3-methyldodecane
CID 56619966
3-ethyl-3-methyldecane
CID 545661

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one?
The IUPAC name of 4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one (CID 134243324) is 4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one.
What is the SMILES notation for 4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one?
The canonical SMILES for 4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one is CCCCC(C)(CC)Cc1oc(=O)oc1C.
What is the InChIKey of 4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one?
The InChIKey is AHTQOVUINIHPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-7-8-13(4,6-2)9-11-10(3)15-12(14)16-11/h5-9H2,1-4H3.
What are the key properties of 4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one?
4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one has a molecular weight of 226.32 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 134243324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).