6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one

C13H20O3 — CID 139816838

IUPAC6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one
SMILESC=C(C)C=CC1CC(C)CCCOC(=O)O1
InChIInChI=1S/C13H20O3/c1-10(2)6-7-12-9-11(3)5-4-8-15-13(14)16-12/h6-7,11-12H,1,4-5,8-9H2,2-3H3
InChIKeyYQVKBGLUOHVFIQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.46
Rot. Bonds2

About 6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one

6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one (PubChem CID 139816838) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one.

Molecular Properties

Compound Name6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one
PubChem CID139816838
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one
SMILESC=C(C)C=CC1CC(C)CCCOC(=O)O1
InChIInChI=1S/C13H20O3/c1-10(2)6-7-12-9-11(3)5-4-8-15-13(14)16-12/h6-7,11-12H,1,4-5,8-9H2,2-3H3
InChIKeyYQVKBGLUOHVFIQ-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-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 6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one?
The IUPAC name of 6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one (CID 139816838) is 6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one.
What is the SMILES notation for 6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one?
The canonical SMILES for 6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one is C=C(C)C=CC1CC(C)CCCOC(=O)O1.
What is the InChIKey of 6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one?
The InChIKey is YQVKBGLUOHVFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(2)6-7-12-9-11(3)5-4-8-15-13(14)16-12/h6-7,11-12H,1,4-5,8-9H2,2-3H3.
What are the key properties of 6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one?
6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one has a molecular weight of 224.30 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one is sourced from PubChem (CID 139816838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).