2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione

C22H30O4 — CID 102151548

IUPAC2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione
SMILESCCCC[C@H](CC(=C1C(=O)OC(C)(C)OC1=O)C(C)C)c1ccccc1
InChIInChI=1S/C22H30O4/c1-6-7-11-17(16-12-9-8-10-13-16)14-18(15(2)3)19-20(23)25-22(4,5)26-21(19)24/h8-10,12-13,15,17H,6-7,11,14H2,1-5H3/t17-/m1/s1
InChIKeyKRAUTXAKUFQLST-QGZVFWFLSA-N
MW358.48 g/mol
LogP5.14
Rot. Bonds7

About 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione (PubChem CID 102151548) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione
PubChem CID102151548
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione
SMILESCCCC[C@H](CC(=C1C(=O)OC(C)(C)OC1=O)C(C)C)c1ccccc1
InChIInChI=1S/C22H30O4/c1-6-7-11-17(16-12-9-8-10-13-16)14-18(15(2)3)19-20(23)25-22(4,5)26-21(19)24/h8-10,12-13,15,17H,6-7,11,14H2,1-5H3/t17-/m1/s1
InChIKeyKRAUTXAKUFQLST-QGZVFWFLSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione (CID 102151548) is 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione is CCCC[C@H](CC(=C1C(=O)OC(C)(C)OC1=O)C(C)C)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione?
The InChIKey is KRAUTXAKUFQLST-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30O4/c1-6-7-11-17(16-12-9-8-10-13-16)14-18(15(2)3)19-20(23)25-22(4,5)26-21(19)24/h8-10,12-13,15,17H,6-7,11,14H2,1-5H3/t17-/m1/s1.
What are the key properties of 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione has a molecular weight of 358.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylnonan-3-ylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 102151548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).