2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one

C13H14Cl2O2 — CID 139584448

IUPAC2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one
SMILESCC/C=C(C)/C=C/c1cc(=O)cc(C(Cl)Cl)o1
InChIInChI=1S/C13H14Cl2O2/c1-3-4-9(2)5-6-11-7-10(16)8-12(17-11)13(14)15/h4-8,13H,3H2,1-2H3/b6-5+,9-4+
InChIKeyAEFPQCAIXWXPSX-BZNITXMSSA-N
MW273.16 g/mol
LogP4.49
Rot. Bonds4

About 2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one

2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one (PubChem CID 139584448) has the molecular formula C13H14Cl2O2 and a molecular weight of 273.16 g/mol. Its IUPAC name is 2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one.

Molecular Properties

Compound Name2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one
PubChem CID139584448
Molecular FormulaC13H14Cl2O2
Molecular Weight273.16 g/mol
Exact Mass272.04
IUPAC Name2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one
SMILESCC/C=C(C)/C=C/c1cc(=O)cc(C(Cl)Cl)o1
InChIInChI=1S/C13H14Cl2O2/c1-3-4-9(2)5-6-11-7-10(16)8-12(17-11)13(14)15/h4-8,13H,3H2,1-2H3/b6-5+,9-4+
InChIKeyAEFPQCAIXWXPSX-BZNITXMSSA-N
XLogP4.49
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one?
The IUPAC name of 2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one (CID 139584448) is 2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one.
What is the SMILES notation for 2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one?
The canonical SMILES for 2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one is CC/C=C(C)/C=C/c1cc(=O)cc(C(Cl)Cl)o1.
What is the InChIKey of 2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one?
The InChIKey is AEFPQCAIXWXPSX-BZNITXMSSA-N. The full InChI is InChI=1S/C13H14Cl2O2/c1-3-4-9(2)5-6-11-7-10(16)8-12(17-11)13(14)15/h4-8,13H,3H2,1-2H3/b6-5+,9-4+.
What are the key properties of 2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one?
2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one has a molecular weight of 273.16 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one is sourced from PubChem (CID 139584448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).