1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one

C13H17ClO3 — CID 105131619

IUPAC1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one
SMILESCOCCC(C)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C13H17ClO3/c1-10(6-7-16-2)13(15)9-17-12-5-3-4-11(14)8-12/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyIEPJSMAIJNDZDR-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.96
Rot. Bonds7

About 1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one

1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one (PubChem CID 105131619) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one
PubChem CID105131619
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one
SMILESCOCCC(C)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C13H17ClO3/c1-10(6-7-16-2)13(15)9-17-12-5-3-4-11(14)8-12/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyIEPJSMAIJNDZDR-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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lithium 2-(3-chlorophenoxy)acetate
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CID 80671968
methyl 3-(3-chlorophenoxy)propanoate
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2-(3-chlorophenoxy)-N-(methylcarbamoyl)acetamide
CID 2707679
N-[(2R)-1-aminopropan-2-yl]-2-(3-chlorophenoxy)acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one?
The IUPAC name of 1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one (CID 105131619) is 1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one.
What is the SMILES notation for 1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one?
The canonical SMILES for 1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one is COCCC(C)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one?
The InChIKey is IEPJSMAIJNDZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-10(6-7-16-2)13(15)9-17-12-5-3-4-11(14)8-12/h3-5,8,10H,6-7,9H2,1-2H3.
What are the key properties of 1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one?
1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one has a molecular weight of 256.73 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one is sourced from PubChem (CID 105131619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).