2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene

C23H26O4 — CID 144916129

IUPAC2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene
SMILESC=C1C(=O)OC(C)(CC(C)C)OC1=O.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C10H14O4/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-6(2)5-10(4)13-8(11)7(3)9(12)14-10/h2-10H,1H3;6H,3,5H2,1-2,4H3
InChIKeyARNMBLDCCRALQG-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.07
Rot. Bonds3

About 2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene

2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene (PubChem CID 144916129) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene.

Molecular Properties

Compound Name2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene
PubChem CID144916129
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene
SMILESC=C1C(=O)OC(C)(CC(C)C)OC1=O.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C10H14O4/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-6(2)5-10(4)13-8(11)7(3)9(12)14-10/h2-10H,1H3;6H,3,5H2,1-2,4H3
InChIKeyARNMBLDCCRALQG-UHFFFAOYSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.07
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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Related Compounds

2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene
CID 144916102
2-methyl-2-(2-methylpropyl)-5-[(4-phenylphenyl)-λ3-iodanylidene]-1,3-dioxane-4,6-dione
CID 86276326
dimethylphosphane;1-methyl-4-phenylbenzene
CID 143300886
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
ethane;methane;1-methyl-4-phenylbenzene
CID 143611995
2-methyl-5-methylidene-2-propan-2-yl-1,3-dioxane-4,6-dione
CID 139694656
1,1'-biphenyl;toluene
CID 18366440
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
(5R)-5-[(S)-(diphenylphosphorylamino)-(4-methylphenyl)methyl]-5-(2-methylpropyl)-2-phenyl-1,3-oxazol-4-one
CID 102293777

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene?
The IUPAC name of 2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene (CID 144916129) is 2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene.
What is the SMILES notation for 2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene?
The canonical SMILES for 2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene is C=C1C(=O)OC(C)(CC(C)C)OC1=O.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene?
The InChIKey is ARNMBLDCCRALQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C10H14O4/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-6(2)5-10(4)13-8(11)7(3)9(12)14-10/h2-10H,1H3;6H,3,5H2,1-2,4H3.
What are the key properties of 2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene?
2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene has a molecular weight of 366.46 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene is sourced from PubChem (CID 144916129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).