6-methyl-2-octyl-1,3-dioxan-4-one

C13H24O3 — CID 549723

IUPAC6-methyl-2-octyl-1,3-dioxan-4-one
SMILESCCCCCCCCC1OC(=O)CC(C)O1
InChIInChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-13-15-11(2)10-12(14)16-13/h11,13H,3-10H2,1-2H3
InChIKeyXNOISOVRSLUQEF-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.42
Rot. Bonds7

About 6-methyl-2-octyl-1,3-dioxan-4-one

6-methyl-2-octyl-1,3-dioxan-4-one (PubChem CID 549723) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 6-methyl-2-octyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name6-methyl-2-octyl-1,3-dioxan-4-one
PubChem CID549723
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name6-methyl-2-octyl-1,3-dioxan-4-one
SMILESCCCCCCCCC1OC(=O)CC(C)O1
InChIInChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-13-15-11(2)10-12(14)16-13/h11,13H,3-10H2,1-2H3
InChIKeyXNOISOVRSLUQEF-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-methyl-2-octyl-1,3-dioxan-4-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-dodecyloxetan-2-one
CID 90110174
6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one
CID 54189030
(2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one
CID 18631286
(2S,4R)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959550
(2R,4R)-4-methyl-2-octyl-1,3-dioxolane
CID 76956297
(2R,4S)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959551
(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane
CID 36690472
(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-tetratetracontyloxolane-2,5-dione
CID 14694291
3-dotriacontyloxolane-2,5-dione
CID 14694279
2-heptyl-4-methyloxetane
CID 174470649
2-octyl-5-oxooxolane-3-carboxylic acid
CID 141157578

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-octyl-1,3-dioxan-4-one?
The IUPAC name of 6-methyl-2-octyl-1,3-dioxan-4-one (CID 549723) is 6-methyl-2-octyl-1,3-dioxan-4-one.
What is the SMILES notation for 6-methyl-2-octyl-1,3-dioxan-4-one?
The canonical SMILES for 6-methyl-2-octyl-1,3-dioxan-4-one is CCCCCCCCC1OC(=O)CC(C)O1.
What is the InChIKey of 6-methyl-2-octyl-1,3-dioxan-4-one?
The InChIKey is XNOISOVRSLUQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-13-15-11(2)10-12(14)16-13/h11,13H,3-10H2,1-2H3.
What are the key properties of 6-methyl-2-octyl-1,3-dioxan-4-one?
6-methyl-2-octyl-1,3-dioxan-4-one has a molecular weight of 228.33 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-octyl-1,3-dioxan-4-one is sourced from PubChem (CID 549723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).