7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one

C17H35NO3 — CID 146534916

IUPAC7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one
SMILESCC(C)(C)OC(C)(C)CCOC(C)(C)C(=O)CCCCN
InChIInChI=1S/C17H35NO3/c1-15(2,3)21-16(4,5)11-13-20-17(6,7)14(19)10-8-9-12-18/h8-13,18H2,1-7H3
InChIKeyVJGLZRFDXMKVNW-UHFFFAOYSA-N
MW301.47 g/mol
LogP3.46
Rot. Bonds10

About 7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one

7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one (PubChem CID 146534916) has the molecular formula C17H35NO3 and a molecular weight of 301.47 g/mol. Its IUPAC name is 7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one.

Molecular Properties

Compound Name7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one
PubChem CID146534916
Molecular FormulaC17H35NO3
Molecular Weight301.47 g/mol
Exact Mass301.26
IUPAC Name7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one
SMILESCC(C)(C)OC(C)(C)CCOC(C)(C)C(=O)CCCCN
InChIInChI=1S/C17H35NO3/c1-15(2,3)21-16(4,5)11-13-20-17(6,7)14(19)10-8-9-12-18/h8-13,18H2,1-7H3
InChIKeyVJGLZRFDXMKVNW-UHFFFAOYSA-N
XLogP3.46
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one?
The IUPAC name of 7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one (CID 146534916) is 7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one.
What is the SMILES notation for 7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one?
The canonical SMILES for 7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one is CC(C)(C)OC(C)(C)CCOC(C)(C)C(=O)CCCCN.
What is the InChIKey of 7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one?
The InChIKey is VJGLZRFDXMKVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO3/c1-15(2,3)21-16(4,5)11-13-20-17(6,7)14(19)10-8-9-12-18/h8-13,18H2,1-7H3.
What are the key properties of 7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one?
7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one has a molecular weight of 301.47 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]heptan-3-one is sourced from PubChem (CID 146534916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).