6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione

C17H19BrO3 — CID 5291971

IUPAC6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC1(C)C(=O)OC(/C(Br)=C/c2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C17H19BrO3/c1-16(2)13(21-15(20)17(3,4)14(16)19)12(18)10-11-8-6-5-7-9-11/h5-10,13H,1-4H3/b12-10-
InChIKeyFQRAJELPGROWBW-BENRWUELSA-N
MW351.24 g/mol
LogP3.97
Rot. Bonds2

About 6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione

6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione (PubChem CID 5291971) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione.

Molecular Properties

Compound Name6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione
PubChem CID5291971
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC1(C)C(=O)OC(/C(Br)=C/c2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C17H19BrO3/c1-16(2)13(21-15(20)17(3,4)14(16)19)12(18)10-11-8-6-5-7-9-11/h5-10,13H,1-4H3/b12-10-
InChIKeyFQRAJELPGROWBW-BENRWUELSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione?
The IUPAC name of 6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione (CID 5291971) is 6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione.
What is the SMILES notation for 6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione?
The canonical SMILES for 6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione is CC1(C)C(=O)OC(/C(Br)=C/c2ccccc2)C(C)(C)C1=O.
What is the InChIKey of 6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione?
The InChIKey is FQRAJELPGROWBW-BENRWUELSA-N. The full InChI is InChI=1S/C17H19BrO3/c1-16(2)13(21-15(20)17(3,4)14(16)19)12(18)10-11-8-6-5-7-9-11/h5-10,13H,1-4H3/b12-10-.
What are the key properties of 6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione?
6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione has a molecular weight of 351.24 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-bromo-2-phenylethenyl]-3,3,5,5-tetramethyloxane-2,4-dione is sourced from PubChem (CID 5291971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).