4-(3-chloropropyl)-3,6-dimethylpyran-2-one

C10H13ClO2 — CID 125491580

IUPAC4-(3-chloropropyl)-3,6-dimethylpyran-2-one
SMILESCc1cc(CCCCl)c(C)c(=O)o1
InChIInChI=1S/C10H13ClO2/c1-7-6-9(4-3-5-11)8(2)10(12)13-7/h6H,3-5H2,1-2H3
InChIKeyNFFRUKSSNGIZSF-UHFFFAOYSA-N
MW200.66 g/mol
LogP2.43
Rot. Bonds3

About 4-(3-chloropropyl)-3,6-dimethylpyran-2-one

4-(3-chloropropyl)-3,6-dimethylpyran-2-one (PubChem CID 125491580) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is 4-(3-chloropropyl)-3,6-dimethylpyran-2-one.

Molecular Properties

Compound Name4-(3-chloropropyl)-3,6-dimethylpyran-2-one
PubChem CID125491580
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name4-(3-chloropropyl)-3,6-dimethylpyran-2-one
SMILESCc1cc(CCCCl)c(C)c(=O)o1
InChIInChI=1S/C10H13ClO2/c1-7-6-9(4-3-5-11)8(2)10(12)13-7/h6H,3-5H2,1-2H3
InChIKeyNFFRUKSSNGIZSF-UHFFFAOYSA-N
XLogP2.43
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.43
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

6-(Chloromethyl)-4-methyl-2H-pyran-2-one
CID 14477905
6-(2,2-Dichlorovinyl)-4-ethyl-3-methylpyran-2-one
CID 717447
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
6-(3-Chloropropyl)-5-prop-2-enylpyran-2-one
CID 164687109
6-(3-Chloropropyl)pyran-2-one
CID 10986753
6-Methyl-4-propyl-pyran-2-one
CID 12140104
2,4-Dimethyl-6-oxopyran-3-carbonyl chloride
CID 12837863
4-ethyl-5,6-dimethyl-2H-pyran-2-one
CID 13113943
6-(Chloromethyl)-3,4-dimethylpyran-2-one
CID 13938708
4-(3-Chloropropyl)-5,6-dipropylpyran-2-one
CID 15892813

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-3,6-dimethylpyran-2-one?
The IUPAC name of 4-(3-chloropropyl)-3,6-dimethylpyran-2-one (CID 125491580) is 4-(3-chloropropyl)-3,6-dimethylpyran-2-one.
What is the SMILES notation for 4-(3-chloropropyl)-3,6-dimethylpyran-2-one?
The canonical SMILES for 4-(3-chloropropyl)-3,6-dimethylpyran-2-one is Cc1cc(CCCCl)c(C)c(=O)o1.
What is the InChIKey of 4-(3-chloropropyl)-3,6-dimethylpyran-2-one?
The InChIKey is NFFRUKSSNGIZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-7-6-9(4-3-5-11)8(2)10(12)13-7/h6H,3-5H2,1-2H3.
What are the key properties of 4-(3-chloropropyl)-3,6-dimethylpyran-2-one?
4-(3-chloropropyl)-3,6-dimethylpyran-2-one has a molecular weight of 200.66 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-3,6-dimethylpyran-2-one is sourced from PubChem (CID 125491580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).