4-(5-chloropentanoyl)-6-methylpyran-2-one

C11H13ClO3 — CID 135041085

IUPAC4-(5-chloropentanoyl)-6-methylpyran-2-one
SMILESCc1cc(C(=O)CCCCCl)cc(=O)o1
InChIInChI=1S/C11H13ClO3/c1-8-6-9(7-11(14)15-8)10(13)4-2-3-5-12/h6-7H,2-5H2,1H3
InChIKeyXDVNFIHKUPUMDI-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.54
Rot. Bonds5

About 4-(5-chloropentanoyl)-6-methylpyran-2-one

4-(5-chloropentanoyl)-6-methylpyran-2-one (PubChem CID 135041085) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 4-(5-chloropentanoyl)-6-methylpyran-2-one.

Molecular Properties

Compound Name4-(5-chloropentanoyl)-6-methylpyran-2-one
PubChem CID135041085
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name4-(5-chloropentanoyl)-6-methylpyran-2-one
SMILESCc1cc(C(=O)CCCCCl)cc(=O)o1
InChIInChI=1S/C11H13ClO3/c1-8-6-9(7-11(14)15-8)10(13)4-2-3-5-12/h6-7H,2-5H2,1H3
InChIKeyXDVNFIHKUPUMDI-UHFFFAOYSA-N
XLogP2.54
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Chloro-2-ethoxy-4-fluorocyclohexa-1,3-dien-1-yl)ethanone
CID 156454335
6-(3-Chloropropyl)-5-(3-oxobutyl)pyran-2-one
CID 164684037
4-(3-Chloropropyl)-5,6-dipropylpyran-2-one
CID 15892813
3-(Chloromethyl)-4,6-dimethylpyran-2-one
CID 53634960
ethyl (E)-3-(5,5-dichloro-6-oxocyclohexen-1-yl)prop-2-enoate
CID 68084011
6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one
CID 129041858
(5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one
CID 11332906
3,5-Bis(chloromethyl)-6-methylpyran-2-one
CID 13660343
[(2E)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate
CID 14643758
[(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate
CID 14643759
4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one
CID 46837479
4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one
CID 46837480

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloropentanoyl)-6-methylpyran-2-one?
The IUPAC name of 4-(5-chloropentanoyl)-6-methylpyran-2-one (CID 135041085) is 4-(5-chloropentanoyl)-6-methylpyran-2-one.
What is the SMILES notation for 4-(5-chloropentanoyl)-6-methylpyran-2-one?
The canonical SMILES for 4-(5-chloropentanoyl)-6-methylpyran-2-one is Cc1cc(C(=O)CCCCCl)cc(=O)o1.
What is the InChIKey of 4-(5-chloropentanoyl)-6-methylpyran-2-one?
The InChIKey is XDVNFIHKUPUMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-8-6-9(7-11(14)15-8)10(13)4-2-3-5-12/h6-7H,2-5H2,1H3.
What are the key properties of 4-(5-chloropentanoyl)-6-methylpyran-2-one?
4-(5-chloropentanoyl)-6-methylpyran-2-one has a molecular weight of 228.67 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloropentanoyl)-6-methylpyran-2-one is sourced from PubChem (CID 135041085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).