5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one

C11H8Cl2O3 — CID 716919

IUPAC5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one
SMILESCc1oc(=O)ccc1C(=O)/C=C/C=C(Cl)Cl
InChIInChI=1S/C11H8Cl2O3/c1-7-8(5-6-11(15)16-7)9(14)3-2-4-10(12)13/h2-6H,1H3/b3-2+
InChIKeyKAKLKCWZVWTPQL-NSCUHMNNSA-N
MW259.09 g/mol
LogP3.01
Rot. Bonds3

About 5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one

5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one (PubChem CID 716919) has the molecular formula C11H8Cl2O3 and a molecular weight of 259.09 g/mol. Its IUPAC name is 5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one
PubChem CID716919
Molecular FormulaC11H8Cl2O3
Molecular Weight259.09 g/mol
Exact Mass257.99
IUPAC Name5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one
SMILESCc1oc(=O)ccc1C(=O)/C=C/C=C(Cl)Cl
InChIInChI=1S/C11H8Cl2O3/c1-7-8(5-6-11(15)16-7)9(14)3-2-4-10(12)13/h2-6H,1H3/b3-2+
InChIKeyKAKLKCWZVWTPQL-NSCUHMNNSA-N
XLogP3.01
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 53.01
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 5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one?
The IUPAC name of 5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one (CID 716919) is 5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one.
What is the SMILES notation for 5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one?
The canonical SMILES for 5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one is Cc1oc(=O)ccc1C(=O)/C=C/C=C(Cl)Cl.
What is the InChIKey of 5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one?
The InChIKey is KAKLKCWZVWTPQL-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H8Cl2O3/c1-7-8(5-6-11(15)16-7)9(14)3-2-4-10(12)13/h2-6H,1H3/b3-2+.
What are the key properties of 5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one?
5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one has a molecular weight of 259.09 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-5,5-dichloropenta-2,4-dienoyl]-6-methylpyran-2-one is sourced from PubChem (CID 716919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).