2-(2-chloroethyl)-2-methyl-3H-pyran-6-one

C8H11ClO2 — CID 11062914

IUPAC2-(2-chloroethyl)-2-methyl-3H-pyran-6-one
SMILESCC1(CCCl)CC=CC(=O)O1
InChIInChI=1S/C8H11ClO2/c1-8(5-6-9)4-2-3-7(10)11-8/h2-3H,4-6H2,1H3
InChIKeyCCLVERIJJCFLPH-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.88
Rot. Bonds2

About 2-(2-chloroethyl)-2-methyl-3H-pyran-6-one

2-(2-chloroethyl)-2-methyl-3H-pyran-6-one (PubChem CID 11062914) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-(2-chloroethyl)-2-methyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-(2-chloroethyl)-2-methyl-3H-pyran-6-one
PubChem CID11062914
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name2-(2-chloroethyl)-2-methyl-3H-pyran-6-one
SMILESCC1(CCCl)CC=CC(=O)O1
InChIInChI=1S/C8H11ClO2/c1-8(5-6-9)4-2-3-7(10)11-8/h2-3H,4-6H2,1H3
InChIKeyCCLVERIJJCFLPH-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl (2E,6E)-8-chloro-6-methylocta-2,6-dienoate
CID 10900887
2-(3-chloropropyl)-2-methyl-3H-pyran-6-one
CID 10954310
tert-butyl (E)-6-chlorohex-2-enoate
CID 10987389
5-(3-Chloropropyl)-5-methylfuran-2-one
CID 10997553
5-(3-Chloropropyl)-3,5-dimethylfuran-2-one
CID 11030584
5-(3-Chloropropyl)-4,5-dimethylfuran-2-one
CID 11116811
5-(4-Chlorobutyl)-5-methylfuran-2-one
CID 11830196
tert-butyl (E)-7-chloro-4-(3-chloropropyl)oct-2-enoate
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2-(chloromethyl)-2,4-dimethyl-3H-pyran-6-one
CID 129921641

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-2-methyl-3H-pyran-6-one?
The IUPAC name of 2-(2-chloroethyl)-2-methyl-3H-pyran-6-one (CID 11062914) is 2-(2-chloroethyl)-2-methyl-3H-pyran-6-one.
What is the SMILES notation for 2-(2-chloroethyl)-2-methyl-3H-pyran-6-one?
The canonical SMILES for 2-(2-chloroethyl)-2-methyl-3H-pyran-6-one is CC1(CCCl)CC=CC(=O)O1.
What is the InChIKey of 2-(2-chloroethyl)-2-methyl-3H-pyran-6-one?
The InChIKey is CCLVERIJJCFLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-8(5-6-9)4-2-3-7(10)11-8/h2-3H,4-6H2,1H3.
What are the key properties of 2-(2-chloroethyl)-2-methyl-3H-pyran-6-one?
2-(2-chloroethyl)-2-methyl-3H-pyran-6-one has a molecular weight of 174.63 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-2-methyl-3H-pyran-6-one is sourced from PubChem (CID 11062914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).