2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C15H16F2O5 — CID 142948102

IUPAC2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CO)C(=O)O1.CCc1cc(F)ccc1F
InChIInChI=1S/C8H8F2.C7H8O5/c1-2-6-5-7(9)3-4-8(6)10;1-7(2)11-5(9)4(3-8)6(10)12-7/h3-5H,2H2,1H3;3,8H,1-2H3
InChIKeyMZVQGYGLHVIKEH-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.79
Rot. Bonds1

About 2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 142948102) has the molecular formula C15H16F2O5 and a molecular weight of 314.28 g/mol. Its IUPAC name is 2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID142948102
Molecular FormulaC15H16F2O5
Molecular Weight314.28 g/mol
Exact Mass314.10
IUPAC Name2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CO)C(=O)O1.CCc1cc(F)ccc1F
InChIInChI=1S/C8H8F2.C7H8O5/c1-2-6-5-7(9)3-4-8(6)10;1-7(2)11-5(9)4(3-8)6(10)12-7/h3-5H,2H2,1H3;3,8H,1-2H3
InChIKeyMZVQGYGLHVIKEH-UHFFFAOYSA-N
XLogP2.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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-ethyl-1,4-difluorobenzene
CID 23202513
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
2-ethyl-1,4-difluorobenzene;octane
CID 144692824
5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597915
5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597928
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
N-[(2-ethyl-5-fluorophenyl)methyl]hydroxylamine
CID 84765578
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide
CID 168538836
5-[[3-(3-fluorophenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597830
2-(2,4-difluoroanilino)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)acetonitrile
CID 11243751
(2-ethyl-4-fluorophenyl)boronic acid
CID 90206315
2-(2,5-difluorophenyl)acetamide
CID 21245498

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 142948102) is 2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CO)C(=O)O1.CCc1cc(F)ccc1F.
What is the InChIKey of 2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is MZVQGYGLHVIKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2.C7H8O5/c1-2-6-5-7(9)3-4-8(6)10;1-7(2)11-5(9)4(3-8)6(10)12-7/h3-5H,2H2,1H3;3,8H,1-2H3.
What are the key properties of 2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 314.28 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 142948102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).