2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene

C25H30O4 — CID 144916102

IUPAC2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene
SMILESC=C1C(=O)OC(C)(CCCCCC)OC1=O.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C12H18O4/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-4-5-6-7-8-12(3)15-10(13)9(2)11(14)16-12/h2-10H,1H3;2,4-8H2,1,3H3
InChIKeyKLOOJQXPTDXUMK-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.99
Rot. Bonds6

About 2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene

2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene (PubChem CID 144916102) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene.

Molecular Properties

Compound Name2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene
PubChem CID144916102
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene
SMILESC=C1C(=O)OC(C)(CCCCCC)OC1=O.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C12H18O4/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-4-5-6-7-8-12(3)15-10(13)9(2)11(14)16-12/h2-10H,1H3;2,4-8H2,1,3H3
InChIKeyKLOOJQXPTDXUMK-UHFFFAOYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.99
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': 'Aliphatic_long_chain', '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-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione
CID 139694646
2-methyl-5-methylidene-2-(2-methylpropyl)-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene
CID 144916129
5-methylidene-2,2-dipentyl-1,3-dioxane-4,6-dione
CID 139694653
1,1'-biphenyl;hexadecane
CID 173308514
benzene;heptane;hexane;toluene
CID 160959480
bis(heptane);toluene
CID 157306102
ethane;heptane;toluene
CID 145106448
decane;sulfane;toluene
CID 157105742
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
formaldehyde;hexane;1,4-xylene
CID 143308406
4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine
CID 123990852
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene?
The IUPAC name of 2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene (CID 144916102) is 2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene.
What is the SMILES notation for 2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene?
The canonical SMILES for 2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene is C=C1C(=O)OC(C)(CCCCCC)OC1=O.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene?
The InChIKey is KLOOJQXPTDXUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C12H18O4/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-4-5-6-7-8-12(3)15-10(13)9(2)11(14)16-12/h2-10H,1H3;2,4-8H2,1,3H3.
What are the key properties of 2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene?
2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene has a molecular weight of 394.51 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene is sourced from PubChem (CID 144916102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).