2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one

C15H21NO4 — CID 138026162

IUPAC2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one
SMILESCc1occc(=O)c1OCC(=O)N1CCCCCC1C
InChIInChI=1S/C15H21NO4/c1-11-6-4-3-5-8-16(11)14(18)10-20-15-12(2)19-9-7-13(15)17/h7,9,11H,3-6,8,10H2,1-2H3
InChIKeyWCLXGFCWSCUDKM-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.12
Rot. Bonds3

About 2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one

2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one (PubChem CID 138026162) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one.

Molecular Properties

Compound Name2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one
PubChem CID138026162
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one
SMILESCc1occc(=O)c1OCC(=O)N1CCCCCC1C
InChIInChI=1S/C15H21NO4/c1-11-6-4-3-5-8-16(11)14(18)10-20-15-12(2)19-9-7-13(15)17/h7,9,11H,3-6,8,10H2,1-2H3
InChIKeyWCLXGFCWSCUDKM-UHFFFAOYSA-N
XLogP2.12
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 70728639
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CID 82064554
CID 82064554
CID 82064558
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CID 82064560
CID 82064560
CID 82064570
CID 82064570
CID 96574262
CID 96574262
CID 96574263
CID 96574263
CID 128238855
CID 128238855
CID 132283531
CID 132283531

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one?
The IUPAC name of 2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one (CID 138026162) is 2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one.
What is the SMILES notation for 2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one?
The canonical SMILES for 2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one is Cc1occc(=O)c1OCC(=O)N1CCCCCC1C.
What is the InChIKey of 2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one?
The InChIKey is WCLXGFCWSCUDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11-6-4-3-5-8-16(11)14(18)10-20-15-12(2)19-9-7-13(15)17/h7,9,11H,3-6,8,10H2,1-2H3.
What are the key properties of 2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one?
2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one has a molecular weight of 279.34 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(2-methylazepan-1-yl)-2-oxoethoxy]pyran-4-one is sourced from PubChem (CID 138026162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).