3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one

C8H9Cl3O2 — CID 71382427

IUPAC3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one
SMILESCCCC1=C(Cl)C(Cl)C(Cl)C(=O)O1
InChIInChI=1S/C8H9Cl3O2/c1-2-3-4-5(9)6(10)7(11)8(12)13-4/h6-7H,2-3H2,1H3
InChIKeyFERYLJWSTDSHBQ-UHFFFAOYSA-N
MW243.52 g/mol
LogP3.01
Rot. Bonds2

About 3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one

3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one (PubChem CID 71382427) has the molecular formula C8H9Cl3O2 and a molecular weight of 243.52 g/mol. Its IUPAC name is 3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one
PubChem CID71382427
Molecular FormulaC8H9Cl3O2
Molecular Weight243.52 g/mol
Exact Mass241.97
IUPAC Name3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one
SMILESCCCC1=C(Cl)C(Cl)C(Cl)C(=O)O1
InChIInChI=1S/C8H9Cl3O2/c1-2-3-4-5(9)6(10)7(11)8(12)13-4/h6-7H,2-3H2,1H3
InChIKeyFERYLJWSTDSHBQ-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.52
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one?
The IUPAC name of 3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one (CID 71382427) is 3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one.
What is the SMILES notation for 3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one?
The canonical SMILES for 3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one is CCCC1=C(Cl)C(Cl)C(Cl)C(=O)O1.
What is the InChIKey of 3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one?
The InChIKey is FERYLJWSTDSHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3O2/c1-2-3-4-5(9)6(10)7(11)8(12)13-4/h6-7H,2-3H2,1H3.
What are the key properties of 3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one?
3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one has a molecular weight of 243.52 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichloro-6-propyl-3,4-dihydropyran-2-one is sourced from PubChem (CID 71382427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).