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

C13H20O4 — CID 139694631

IUPAC2-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione
SMILESC=C1C(=O)OC(C)(CCCCCCC)OC1=O
InChIInChI=1S/C13H20O4/c1-4-5-6-7-8-9-13(3)16-11(14)10(2)12(15)17-13/h2,4-9H2,1,3H3
InChIKeyLYOFKVZJIZQBDO-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.72
Rot. Bonds6

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

2-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione (PubChem CID 139694631) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione
PubChem CID139694631
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione
SMILESC=C1C(=O)OC(C)(CCCCCCC)OC1=O
InChIInChI=1S/C13H20O4/c1-4-5-6-7-8-9-13(3)16-11(14)10(2)12(15)17-13/h2,4-9H2,1,3H3
InChIKeyLYOFKVZJIZQBDO-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.72
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-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione?
The IUPAC name of 2-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione (CID 139694631) is 2-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione is C=C1C(=O)OC(C)(CCCCCCC)OC1=O.
What is the InChIKey of 2-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione?
The InChIKey is LYOFKVZJIZQBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-5-6-7-8-9-13(3)16-11(14)10(2)12(15)17-13/h2,4-9H2,1,3H3.
What are the key properties of 2-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione?
2-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione has a molecular weight of 240.30 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione is sourced from PubChem (CID 139694631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).