6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one

C18H20O3 — CID 57402320

IUPAC6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one
SMILESCOc1cc(/C=C/c2ccc(C(C)(C)C)cc2)oc(=O)c1
InChIInChI=1S/C18H20O3/c1-18(2,3)14-8-5-13(6-9-14)7-10-15-11-16(20-4)12-17(19)21-15/h5-12H,1-4H3/b10-7+
InChIKeyDJDGKNOLKXZSFR-JXMROGBWSA-N
MW284.36 g/mol
LogP4.12
Rot. Bonds3

About 6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one

6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one (PubChem CID 57402320) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one
PubChem CID57402320
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one
SMILESCOc1cc(/C=C/c2ccc(C(C)(C)C)cc2)oc(=O)c1
InChIInChI=1S/C18H20O3/c1-18(2,3)14-8-5-13(6-9-14)7-10-15-11-16(20-4)12-17(19)21-15/h5-12H,1-4H3/b10-7+
InChIKeyDJDGKNOLKXZSFR-JXMROGBWSA-N
XLogP4.12
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one?
The IUPAC name of 6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one (CID 57402320) is 6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one.
What is the SMILES notation for 6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one?
The canonical SMILES for 6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one is COc1cc(/C=C/c2ccc(C(C)(C)C)cc2)oc(=O)c1.
What is the InChIKey of 6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one?
The InChIKey is DJDGKNOLKXZSFR-JXMROGBWSA-N. The full InChI is InChI=1S/C18H20O3/c1-18(2,3)14-8-5-13(6-9-14)7-10-15-11-16(20-4)12-17(19)21-15/h5-12H,1-4H3/b10-7+.
What are the key properties of 6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one?
6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one has a molecular weight of 284.36 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxypyran-2-one is sourced from PubChem (CID 57402320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).