2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione

C17H22O4 — CID 71207591

IUPAC2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione
SMILESCC=C1C(=O)OC(C)(C2C3CC4CC(C3)CC2C4)OC1=O
InChIInChI=1S/C17H22O4/c1-3-13-15(18)20-17(2,21-16(13)19)14-11-5-9-4-10(7-11)8-12(14)6-9/h3,9-12,14H,4-8H2,1-2H3/b13-3-
InChIKeySCMIKSGEMFBSKL-DXNYSGJVSA-N
MW290.36 g/mol
LogP2.82
Rot. Bonds1

About 2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione

2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione (PubChem CID 71207591) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione
PubChem CID71207591
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione
SMILESCC=C1C(=O)OC(C)(C2C3CC4CC(C3)CC2C4)OC1=O
InChIInChI=1S/C17H22O4/c1-3-13-15(18)20-17(2,21-16(13)19)14-11-5-9-4-10(7-11)8-12(14)6-9/h3,9-12,14H,4-8H2,1-2H3/b13-3-
InChIKeySCMIKSGEMFBSKL-DXNYSGJVSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.82
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': '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-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione (CID 71207591) is 2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione is CC=C1C(=O)OC(C)(C2C3CC4CC(C3)CC2C4)OC1=O.
What is the InChIKey of 2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione?
The InChIKey is SCMIKSGEMFBSKL-DXNYSGJVSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-13-15(18)20-17(2,21-16(13)19)14-11-5-9-4-10(7-11)8-12(14)6-9/h3,9-12,14H,4-8H2,1-2H3/b13-3-.
What are the key properties of 2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione?
2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione has a molecular weight of 290.36 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-5-ethylidene-2-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 71207591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).