(6-oxo-6-phenylhex-1-en-3-yl) benzoate

C19H18O3 — CID 132598620

IUPAC(6-oxo-6-phenylhex-1-en-3-yl) benzoate
SMILESC=CC(CCC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C19H18O3/c1-2-17(22-19(21)16-11-7-4-8-12-16)13-14-18(20)15-9-5-3-6-10-15/h2-12,17H,1,13-14H2
InChIKeyRZIKMIHATHDAOZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.06
Rot. Bonds7

About (6-oxo-6-phenylhex-1-en-3-yl) benzoate

(6-oxo-6-phenylhex-1-en-3-yl) benzoate (PubChem CID 132598620) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is (6-oxo-6-phenylhex-1-en-3-yl) benzoate.

Molecular Properties

Compound Name(6-oxo-6-phenylhex-1-en-3-yl) benzoate
PubChem CID132598620
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name(6-oxo-6-phenylhex-1-en-3-yl) benzoate
SMILESC=CC(CCC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C19H18O3/c1-2-17(22-19(21)16-11-7-4-8-12-16)13-14-18(20)15-9-5-3-6-10-15/h2-12,17H,1,13-14H2
InChIKeyRZIKMIHATHDAOZ-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-oxo-6-phenylhex-1-en-3-yl) benzoate?
The IUPAC name of (6-oxo-6-phenylhex-1-en-3-yl) benzoate (CID 132598620) is (6-oxo-6-phenylhex-1-en-3-yl) benzoate.
What is the SMILES notation for (6-oxo-6-phenylhex-1-en-3-yl) benzoate?
The canonical SMILES for (6-oxo-6-phenylhex-1-en-3-yl) benzoate is C=CC(CCC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of (6-oxo-6-phenylhex-1-en-3-yl) benzoate?
The InChIKey is RZIKMIHATHDAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-2-17(22-19(21)16-11-7-4-8-12-16)13-14-18(20)15-9-5-3-6-10-15/h2-12,17H,1,13-14H2.
What are the key properties of (6-oxo-6-phenylhex-1-en-3-yl) benzoate?
(6-oxo-6-phenylhex-1-en-3-yl) benzoate has a molecular weight of 294.35 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-6-phenylhex-1-en-3-yl) benzoate is sourced from PubChem (CID 132598620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).