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

C20H26O4 — CID 15981570

IUPAC2,2-dimethyl-5-[(5R)-2-methyl-5-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione
SMILESCC[C@H](CC(=C1C(=O)OC(C)(C)OC1=O)C(C)C)c1ccccc1
InChIInChI=1S/C20H26O4/c1-6-14(15-10-8-7-9-11-15)12-16(13(2)3)17-18(21)23-20(4,5)24-19(17)22/h7-11,13-14H,6,12H2,1-5H3/t14-/m1/s1
InChIKeyCNIVVWYONQAPRE-CQSZACIVSA-N
MW330.42 g/mol
LogP4.36
Rot. Bonds5

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

2,2-dimethyl-5-[(5R)-2-methyl-5-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione (PubChem CID 15981570) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(5R)-2-methyl-5-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione
PubChem CID15981570
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2,2-dimethyl-5-[(5R)-2-methyl-5-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione
SMILESCC[C@H](CC(=C1C(=O)OC(C)(C)OC1=O)C(C)C)c1ccccc1
InChIInChI=1S/C20H26O4/c1-6-14(15-10-8-7-9-11-15)12-16(13(2)3)17-18(21)23-20(4,5)24-19(17)22/h7-11,13-14H,6,12H2,1-5H3/t14-/m1/s1
InChIKeyCNIVVWYONQAPRE-CQSZACIVSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.36
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-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione (CID 15981570) is 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione is CC[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-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione?
The InChIKey is CNIVVWYONQAPRE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26O4/c1-6-14(15-10-8-7-9-11-15)12-16(13(2)3)17-18(21)23-20(4,5)24-19(17)22/h7-11,13-14H,6,12H2,1-5H3/t14-/m1/s1.
What are the key properties of 2,2-dimethyl-5-[(5R)-2-methyl-5-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(5R)-2-methyl-5-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione has a molecular weight of 330.42 g/mol, XLogP of 4.36, 5 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-phenylheptan-3-ylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 15981570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).