2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one

C15H20O3 — CID 23022606

IUPAC2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one
SMILESC=C1OC(C)(C2C3CC4CC(C3)CC2C4)OC1=O
InChIInChI=1S/C15H20O3/c1-8-14(16)18-15(2,17-8)13-11-4-9-3-10(6-11)7-12(13)5-9/h9-13H,1,3-7H2,2H3
InChIKeyGDIULDPLBDFEOM-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.86
Rot. Bonds1

About 2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one

2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one (PubChem CID 23022606) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one
PubChem CID23022606
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one
SMILESC=C1OC(C)(C2C3CC4CC(C3)CC2C4)OC1=O
InChIInChI=1S/C15H20O3/c1-8-14(16)18-15(2,17-8)13-11-4-9-3-10(6-11)7-12(13)5-9/h9-13H,1,3-7H2,2H3
InChIKeyGDIULDPLBDFEOM-UHFFFAOYSA-N
XLogP2.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one?
The IUPAC name of 2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one (CID 23022606) is 2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one.
What is the SMILES notation for 2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one?
The canonical SMILES for 2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one is C=C1OC(C)(C2C3CC4CC(C3)CC2C4)OC1=O.
What is the InChIKey of 2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one?
The InChIKey is GDIULDPLBDFEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-14(16)18-15(2,17-8)13-11-4-9-3-10(6-11)7-12(13)5-9/h9-13H,1,3-7H2,2H3.
What are the key properties of 2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one?
2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one has a molecular weight of 248.32 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-2-methyl-5-methylidene-1,3-dioxolan-4-one is sourced from PubChem (CID 23022606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).