2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one

C16H22O4 — CID 79564826

IUPAC2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one
SMILESCOc1cc(C)cc(OC)c1OCCC1CCCC1=O
InChIInChI=1S/C16H22O4/c1-11-9-14(18-2)16(15(10-11)19-3)20-8-7-12-5-4-6-13(12)17/h9-10,12H,4-8H2,1-3H3
InChIKeyAGTRVFDKYYJBBQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.15
Rot. Bonds6

About 2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one

2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one (PubChem CID 79564826) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one
PubChem CID79564826
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one
SMILESCOc1cc(C)cc(OC)c1OCCC1CCCC1=O
InChIInChI=1S/C16H22O4/c1-11-9-14(18-2)16(15(10-11)19-3)20-8-7-12-5-4-6-13(12)17/h9-10,12H,4-8H2,1-3H3
InChIKeyAGTRVFDKYYJBBQ-UHFFFAOYSA-N
XLogP3.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one?
The IUPAC name of 2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one (CID 79564826) is 2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one.
What is the SMILES notation for 2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one?
The canonical SMILES for 2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one is COc1cc(C)cc(OC)c1OCCC1CCCC1=O.
What is the InChIKey of 2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one?
The InChIKey is AGTRVFDKYYJBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11-9-14(18-2)16(15(10-11)19-3)20-8-7-12-5-4-6-13(12)17/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one?
2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one has a molecular weight of 278.35 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethoxy-4-methylphenoxy)ethyl]cyclopentan-1-one is sourced from PubChem (CID 79564826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).