(3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate

C13H17ClO4 — CID 117062924

IUPAC(3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate
SMILESCCc1c(OC(=O)CCCCCl)cc(C)oc1=O
InChIInChI=1S/C13H17ClO4/c1-3-10-11(8-9(2)17-13(10)16)18-12(15)6-4-5-7-14/h8H,3-7H2,1-2H3
InChIKeyIDEBBWPYRXVMAB-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.83
Rot. Bonds6

About (3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate

(3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate (PubChem CID 117062924) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is (3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate.

Molecular Properties

Compound Name(3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate
PubChem CID117062924
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name(3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate
SMILESCCc1c(OC(=O)CCCCCl)cc(C)oc1=O
InChIInChI=1S/C13H17ClO4/c1-3-10-11(8-9(2)17-13(10)16)18-12(15)6-4-5-7-14/h8H,3-7H2,1-2H3
InChIKeyIDEBBWPYRXVMAB-UHFFFAOYSA-N
XLogP2.83
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-(2-Chloroethyl)-4-methylpyran-2-one
CID 54511895
4-(5-Chloropentanoyl)-6-methylpyran-2-one
CID 135041085
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
Tert-butyl 5-chloro-2-ethylidenepentanoate
CID 91174668
6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one
CID 129041858
Tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918307
Tert-butyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918311
Propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918327
(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane
CID 143997241
4-(3-Chloropropyl)-3,6-dimethylpyran-2-one
CID 125491580

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate?
The IUPAC name of (3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate (CID 117062924) is (3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate.
What is the SMILES notation for (3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate?
The canonical SMILES for (3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate is CCc1c(OC(=O)CCCCCl)cc(C)oc1=O.
What is the InChIKey of (3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate?
The InChIKey is IDEBBWPYRXVMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-3-10-11(8-9(2)17-13(10)16)18-12(15)6-4-5-7-14/h8H,3-7H2,1-2H3.
What are the key properties of (3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate?
(3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate has a molecular weight of 272.73 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-6-methyl-2-oxopyran-4-yl) 5-chloropentanoate is sourced from PubChem (CID 117062924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).