6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one

C19H22O2 — CID 102405994

IUPAC6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one
SMILESC=CCc1c(C(C)(C)C)oc(=O)c(C)c1-c1ccccc1
InChIInChI=1S/C19H22O2/c1-6-10-15-16(14-11-8-7-9-12-14)13(2)18(20)21-17(15)19(3,4)5/h6-9,11-12H,1,10H2,2-5H3
InChIKeyPKUHQCAQTAGTTK-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.64
Rot. Bonds3

About 6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one

6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one (PubChem CID 102405994) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one.

Molecular Properties

Compound Name6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one
PubChem CID102405994
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one
SMILESC=CCc1c(C(C)(C)C)oc(=O)c(C)c1-c1ccccc1
InChIInChI=1S/C19H22O2/c1-6-10-15-16(14-11-8-7-9-12-14)13(2)18(20)21-17(15)19(3,4)5/h6-9,11-12H,1,10H2,2-5H3
InChIKeyPKUHQCAQTAGTTK-UHFFFAOYSA-N
XLogP4.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one?
The IUPAC name of 6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one (CID 102405994) is 6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one.
What is the SMILES notation for 6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one?
The canonical SMILES for 6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one is C=CCc1c(C(C)(C)C)oc(=O)c(C)c1-c1ccccc1.
What is the InChIKey of 6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one?
The InChIKey is PKUHQCAQTAGTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-6-10-15-16(14-11-8-7-9-12-14)13(2)18(20)21-17(15)19(3,4)5/h6-9,11-12H,1,10H2,2-5H3.
What are the key properties of 6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one?
6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one has a molecular weight of 282.38 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one is sourced from PubChem (CID 102405994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).