(2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one

C15H20O3 — CID 134864916

IUPAC(2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
SMILESC/C=C/C=C/C(=O)C(C)C[C@H]1OCC(=O)C=C1C
InChIInChI=1S/C15H20O3/c1-4-5-6-7-14(17)11(2)9-15-12(3)8-13(16)10-18-15/h4-8,11,15H,9-10H2,1-3H3/b5-4+,7-6+/t11?,15-/m1/s1
InChIKeyMVQYHAPZLWQUSJ-JYLDGWFGSA-N
MW248.32 g/mol
LogP2.63
Rot. Bonds5

About (2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one

(2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one (PubChem CID 134864916) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
PubChem CID134864916
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
SMILESC/C=C/C=C/C(=O)C(C)C[C@H]1OCC(=O)C=C1C
InChIInChI=1S/C15H20O3/c1-4-5-6-7-14(17)11(2)9-15-12(3)8-13(16)10-18-15/h4-8,11,15H,9-10H2,1-3H3/b5-4+,7-6+/t11?,15-/m1/s1
InChIKeyMVQYHAPZLWQUSJ-JYLDGWFGSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one?
The IUPAC name of (2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one (CID 134864916) is (2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one.
What is the SMILES notation for (2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one?
The canonical SMILES for (2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one is C/C=C/C=C/C(=O)C(C)C[C@H]1OCC(=O)C=C1C.
What is the InChIKey of (2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one?
The InChIKey is MVQYHAPZLWQUSJ-JYLDGWFGSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-5-6-7-14(17)11(2)9-15-12(3)8-13(16)10-18-15/h4-8,11,15H,9-10H2,1-3H3/b5-4+,7-6+/t11?,15-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one?
(2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one has a molecular weight of 248.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one is sourced from PubChem (CID 134864916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).