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

C11H8Cl2O3 — CID 716916

IUPAC5-(5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one
SMILESCc1oc(=O)ccc1C(=O)C=CC=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
InChIKeyKAKLKCWZVWTPQL-UHFFFAOYSA-N
MW259.09 g/mol
LogP3.01
Rot. Bonds3

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

5-(5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one (PubChem CID 716916) has the molecular formula C11H8Cl2O3 and a molecular weight of 259.09 g/mol. Its IUPAC name is 5-(5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one.

Molecular Properties

Compound Name5-(5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one
PubChem CID716916
Molecular FormulaC11H8Cl2O3
Molecular Weight259.09 g/mol
Exact Mass257.99
IUPAC Name5-(5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one
SMILESCc1oc(=O)ccc1C(=O)C=CC=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
InChIKeyKAKLKCWZVWTPQL-UHFFFAOYSA-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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Related Compounds

Nigerapyrone E
CID 53483954
6-(2,2-Dichlorovinyl)-4-ethyl-3-methylpyran-2-one
CID 717447
Nocapyrone F
CID 53345950
5-Acetyl-3-chloro-6-methyl-2H-pyran-2-one
CID 5129304
Gibepyrone A
CID 10103478
Halomadurone A
CID 139585099
3-Methyl-6-pent-2-en-2-ylpyran-2-one
CID 76018278
6-methyl-4-[(E)-pent-1-enyl]pyran-2-one
CID 12036014
Fusalanipyrone
CID 11217427
6-(But-2-en-2-yl)-3-methyl-2H-pyran-2-one
CID 71346036
4-Methoxy-3-methyl-6-(3-oxobut-1-enyl)pyran-2-one
CID 76044969
CID 139591641
CID 139591641

Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one?
The IUPAC name of 5-(5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one (CID 716916) is 5-(5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one.
What is the SMILES notation for 5-(5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one?
The canonical SMILES for 5-(5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one is Cc1oc(=O)ccc1C(=O)C=CC=C(Cl)Cl.
What is the InChIKey of 5-(5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one?
The InChIKey is KAKLKCWZVWTPQL-UHFFFAOYSA-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.
What are the key properties of 5-(5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one?
5-(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-(5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one is sourced from PubChem (CID 716916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).