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

C9H13ClO2 — CID 10954310

IUPAC2-(3-chloropropyl)-2-methyl-3H-pyran-6-one
SMILESCC1(CCCCl)CC=CC(=O)O1
InChIInChI=1S/C9H13ClO2/c1-9(6-3-7-10)5-2-4-8(11)12-9/h2,4H,3,5-7H2,1H3
InChIKeyGJGZNZQJLLLTSR-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.27
Rot. Bonds3

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

2-(3-chloropropyl)-2-methyl-3H-pyran-6-one (PubChem CID 10954310) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 2-(3-chloropropyl)-2-methyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-(3-chloropropyl)-2-methyl-3H-pyran-6-one
PubChem CID10954310
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name2-(3-chloropropyl)-2-methyl-3H-pyran-6-one
SMILESCC1(CCCCl)CC=CC(=O)O1
InChIInChI=1S/C9H13ClO2/c1-9(6-3-7-10)5-2-4-8(11)12-9/h2,4H,3,5-7H2,1H3
InChIKeyGJGZNZQJLLLTSR-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.27
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

tert-butyl (E)-7-chlorohept-2-enoate
CID 15346814
4-(Chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one
CID 138691959
CID 176901712
CID 176901712
tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate
CID 10447192
5-(3-Chloropropyl)-5-methylfuran-2-one
CID 10997553
5-(3-Chloropropyl)-3,5-dimethylfuran-2-one
CID 11030584
2-(2-chloroethyl)-2-methyl-3H-pyran-6-one
CID 11062914
5-(3-Chloropropyl)-4,5-dimethylfuran-2-one
CID 11116811
5-(4-Chlorobutyl)-5-methylfuran-2-one
CID 11830196
5-(5-Chloropentyl)-5-methylfuran-2-one
CID 11830502
2,2-dipropyl-3H-pyran-6-one
CID 16754293
2-but-3-enyl-2-methyl-3H-pyran-6-one
CID 86055264

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-2-methyl-3H-pyran-6-one?
The IUPAC name of 2-(3-chloropropyl)-2-methyl-3H-pyran-6-one (CID 10954310) is 2-(3-chloropropyl)-2-methyl-3H-pyran-6-one.
What is the SMILES notation for 2-(3-chloropropyl)-2-methyl-3H-pyran-6-one?
The canonical SMILES for 2-(3-chloropropyl)-2-methyl-3H-pyran-6-one is CC1(CCCCl)CC=CC(=O)O1.
What is the InChIKey of 2-(3-chloropropyl)-2-methyl-3H-pyran-6-one?
The InChIKey is GJGZNZQJLLLTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-9(6-3-7-10)5-2-4-8(11)12-9/h2,4H,3,5-7H2,1H3.
What are the key properties of 2-(3-chloropropyl)-2-methyl-3H-pyran-6-one?
2-(3-chloropropyl)-2-methyl-3H-pyran-6-one has a molecular weight of 188.65 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-2-methyl-3H-pyran-6-one is sourced from PubChem (CID 10954310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).