2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide

C21H41NO4 — CID 171804821

IUPAC2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide
SMILESCC(C)C(=O)CCCC(N)=O.CC(C)CCOC(C)(C)CC(=O)C(C)C
InChIInChI=1S/C13H26O2.C8H15NO2/c1-10(2)7-8-15-13(5,6)9-12(14)11(3)4;1-6(2)7(10)4-3-5-8(9)11/h10-11H,7-9H2,1-6H3;6H,3-5H2,1-2H3,(H2,9,11)
InChIKeyRSCIJWZIBZXYFW-UHFFFAOYSA-N
MW371.56 g/mol
LogP4.31
Rot. Bonds12

About 2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide

2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide (PubChem CID 171804821) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is 2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide.

Molecular Properties

Compound Name2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide
PubChem CID171804821
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide
SMILESCC(C)C(=O)CCCC(N)=O.CC(C)CCOC(C)(C)CC(=O)C(C)C
InChIInChI=1S/C13H26O2.C8H15NO2/c1-10(2)7-8-15-13(5,6)9-12(14)11(3)4;1-6(2)7(10)4-3-5-8(9)11/h10-11H,7-9H2,1-6H3;6H,3-5H2,1-2H3,(H2,9,11)
InChIKeyRSCIJWZIBZXYFW-UHFFFAOYSA-N
XLogP4.31
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide?
The IUPAC name of 2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide (CID 171804821) is 2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide.
What is the SMILES notation for 2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide?
The canonical SMILES for 2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide is CC(C)C(=O)CCCC(N)=O.CC(C)CCOC(C)(C)CC(=O)C(C)C.
What is the InChIKey of 2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide?
The InChIKey is RSCIJWZIBZXYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2.C8H15NO2/c1-10(2)7-8-15-13(5,6)9-12(14)11(3)4;1-6(2)7(10)4-3-5-8(9)11/h10-11H,7-9H2,1-6H3;6H,3-5H2,1-2H3,(H2,9,11).
What are the key properties of 2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide?
2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide has a molecular weight of 371.56 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide is sourced from PubChem (CID 171804821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).