5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H11Cl3O5 — CID 134115475

IUPAC5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)Cc2cc(Cl)cc(Cl)c2Cl)C(=O)O1
InChIInChI=1S/C14H11Cl3O5/c1-14(2)21-12(19)10(13(20)22-14)9(18)4-6-3-7(15)5-8(16)11(6)17/h3,5,18H,4H2,1-2H3
InChIKeyPOICQXHNARLKDO-UHFFFAOYSA-N
MW365.60 g/mol
LogP3.84
Rot. Bonds2

About 5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 134115475) has the molecular formula C14H11Cl3O5 and a molecular weight of 365.60 g/mol. Its IUPAC name is 5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID134115475
Molecular FormulaC14H11Cl3O5
Molecular Weight365.60 g/mol
Exact Mass363.97
IUPAC Name5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)Cc2cc(Cl)cc(Cl)c2Cl)C(=O)O1
InChIInChI=1S/C14H11Cl3O5/c1-14(2)21-12(19)10(13(20)22-14)9(18)4-6-3-7(15)5-8(16)11(6)17/h3,5,18H,4H2,1-2H3
InChIKeyPOICQXHNARLKDO-UHFFFAOYSA-N
XLogP3.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 134115475) is 5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C(O)Cc2cc(Cl)cc(Cl)c2Cl)C(=O)O1.
What is the InChIKey of 5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is POICQXHNARLKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3O5/c1-14(2)21-12(19)10(13(20)22-14)9(18)4-6-3-7(15)5-8(16)11(6)17/h3,5,18H,4H2,1-2H3.
What are the key properties of 5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 365.60 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-(2,3,5-trichlorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 134115475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).