6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one

C12H15ClO3 — CID 164684037

IUPAC6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one
SMILESCC(=O)CCc1ccc(=O)oc1CCCCl
InChIInChI=1S/C12H15ClO3/c1-9(14)4-5-10-6-7-12(15)16-11(10)3-2-8-13/h6-7H,2-5,8H2,1H3
InChIKeyRCXNNOOLNGVGIO-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.33
Rot. Bonds6

About 6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one

6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one (PubChem CID 164684037) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one.

Molecular Properties

Compound Name6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one
PubChem CID164684037
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one
SMILESCC(=O)CCc1ccc(=O)oc1CCCCl
InChIInChI=1S/C12H15ClO3/c1-9(14)4-5-10-6-7-12(15)16-11(10)3-2-8-13/h6-7H,2-5,8H2,1H3
InChIKeyRCXNNOOLNGVGIO-UHFFFAOYSA-N
XLogP2.33
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-Chloropentanoyl)-6-methylpyran-2-one
CID 135041085
6-Butyl-5-(3-oxobutyl)pyran-2-one
CID 164686511
6-(3-Chloropropyl)-5-prop-2-enylpyran-2-one
CID 164687109
Propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate
CID 123541259
6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one
CID 129041858
[(2Z)-5-chloro-2-(4-oxocyclopent-2-en-1-ylidene)pentyl] acetate
CID 10824116
(3-Ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate
CID 117062924
4-(3-Chloropropyl)-3,6-dimethylpyran-2-one
CID 125491580
5-(2-Chloroacetyl)-6-methylpyran-2-one
CID 129921648
3-(Chloromethyl)-6-methyl-5-propylpyran-2-one
CID 129985974
5-(2-Chloroethyl)-4-methoxy-6-methylpyran-2-one
CID 129986513
(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one
CID 143997242

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one?
The IUPAC name of 6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one (CID 164684037) is 6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one.
What is the SMILES notation for 6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one?
The canonical SMILES for 6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one is CC(=O)CCc1ccc(=O)oc1CCCCl.
What is the InChIKey of 6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one?
The InChIKey is RCXNNOOLNGVGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-9(14)4-5-10-6-7-12(15)16-11(10)3-2-8-13/h6-7H,2-5,8H2,1H3.
What are the key properties of 6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one?
6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one has a molecular weight of 242.70 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropyl)-5-(3-oxobutyl)pyran-2-one is sourced from PubChem (CID 164684037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).