2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione

C17H28O4 — CID 139694640

IUPAC2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione
SMILESC=C1C(=O)OC(C)(CCCCCCCCCCC)OC1=O
InChIInChI=1S/C17H28O4/c1-4-5-6-7-8-9-10-11-12-13-17(3)20-15(18)14(2)16(19)21-17/h2,4-13H2,1,3H3
InChIKeyYRZIDGWTOIFKGU-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.28
Rot. Bonds10

About 2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione

2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione (PubChem CID 139694640) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione
PubChem CID139694640
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione
SMILESC=C1C(=O)OC(C)(CCCCCCCCCCC)OC1=O
InChIInChI=1S/C17H28O4/c1-4-5-6-7-8-9-10-11-12-13-17(3)20-15(18)14(2)16(19)21-17/h2,4-13H2,1,3H3
InChIKeyYRZIDGWTOIFKGU-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione (CID 139694640) is 2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione is C=C1C(=O)OC(C)(CCCCCCCCCCC)OC1=O.
What is the InChIKey of 2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione?
The InChIKey is YRZIDGWTOIFKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-5-6-7-8-9-10-11-12-13-17(3)20-15(18)14(2)16(19)21-17/h2,4-13H2,1,3H3.
What are the key properties of 2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione?
2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione has a molecular weight of 296.41 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylidene-2-undecyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 139694640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).