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

C13H13Cl3O2 — CID 139585099

IUPAC2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one
SMILESCC/C=C(C)/C=C/c1cc(=O)cc(C(Cl)(Cl)Cl)o1
InChIInChI=1S/C13H13Cl3O2/c1-3-4-9(2)5-6-11-7-10(17)8-12(18-11)13(14,15)16/h4-8H,3H2,1-2H3/b6-5+,9-4+
InChIKeyYCTUQKCBFWAVPW-BZNITXMSSA-N
MW307.60 g/mol
LogP4.84
Rot. Bonds3

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

2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one (PubChem CID 139585099) has the molecular formula C13H13Cl3O2 and a molecular weight of 307.60 g/mol. Its IUPAC name is 2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one.

Molecular Properties

Compound Name2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one
PubChem CID139585099
Molecular FormulaC13H13Cl3O2
Molecular Weight307.60 g/mol
Exact Mass306.00
IUPAC Name2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one
SMILESCC/C=C(C)/C=C/c1cc(=O)cc(C(Cl)(Cl)Cl)o1
InChIInChI=1S/C13H13Cl3O2/c1-3-4-9(2)5-6-11-7-10(17)8-12(18-11)13(14,15)16/h4-8H,3H2,1-2H3/b6-5+,9-4+
InChIKeyYCTUQKCBFWAVPW-BZNITXMSSA-N
XLogP4.84
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.60
LogP ≤ 54.84
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-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one?
The IUPAC name of 2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one (CID 139585099) is 2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one.
What is the SMILES notation for 2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one?
The canonical SMILES for 2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one is CC/C=C(C)/C=C/c1cc(=O)cc(C(Cl)(Cl)Cl)o1.
What is the InChIKey of 2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one?
The InChIKey is YCTUQKCBFWAVPW-BZNITXMSSA-N. The full InChI is InChI=1S/C13H13Cl3O2/c1-3-4-9(2)5-6-11-7-10(17)8-12(18-11)13(14,15)16/h4-8H,3H2,1-2H3/b6-5+,9-4+.
What are the key properties of 2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one?
2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one has a molecular weight of 307.60 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-3-methylhexa-1,3-dienyl]-6-(trichloromethyl)pyran-4-one is sourced from PubChem (CID 139585099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).