7-amino-2-methyl-2-[3-methyl-3-(2-methylpentan-2-yloxy)butoxy]heptan-3-one

C19H39NO3 — CID 146534896

IUPAC7-amino-2-methyl-2-[3-methyl-3-(2-methylpentan-2-yloxy)butoxy]heptan-3-one
SMILESCCCC(C)(C)OC(C)(C)CCOC(C)(C)C(=O)CCCCN
InChIInChI=1S/C19H39NO3/c1-8-12-17(2,3)23-18(4,5)13-15-22-19(6,7)16(21)11-9-10-14-20/h8-15,20H2,1-7H3
InChIKeyKAWVXFAQAFTUII-UHFFFAOYSA-N
MW329.53 g/mol
LogP4.24
Rot. Bonds13

About 7-amino-2-methyl-2-[3-methyl-3-(2-methylpentan-2-yloxy)butoxy]heptan-3-one

7-amino-2-methyl-2-[3-methyl-3-(2-methylpentan-2-yloxy)butoxy]heptan-3-one (PubChem CID 146534896) has the molecular formula C19H39NO3 and a molecular weight of 329.53 g/mol. Its IUPAC name is 7-amino-2-methyl-2-[3-methyl-3-(2-methylpentan-2-yloxy)butoxy]heptan-3-one.

Molecular Properties

Compound Name7-amino-2-methyl-2-[3-methyl-3-(2-methylpentan-2-yloxy)butoxy]heptan-3-one
PubChem CID146534896
Molecular FormulaC19H39NO3
Molecular Weight329.53 g/mol
Exact Mass329.29
IUPAC Name7-amino-2-methyl-2-[3-methyl-3-(2-methylpentan-2-yloxy)butoxy]heptan-3-one
SMILESCCCC(C)(C)OC(C)(C)CCOC(C)(C)C(=O)CCCCN
InChIInChI=1S/C19H39NO3/c1-8-12-17(2,3)23-18(4,5)13-15-22-19(6,7)16(21)11-9-10-14-20/h8-15,20H2,1-7H3
InChIKeyKAWVXFAQAFTUII-UHFFFAOYSA-N
XLogP4.24
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.24
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-methylpentan-2-yloxy)butoxy]heptan-3-one?
The IUPAC name of 7-amino-2-methyl-2-[3-methyl-3-(2-methylpentan-2-yloxy)butoxy]heptan-3-one (CID 146534896) is 7-amino-2-methyl-2-[3-methyl-3-(2-methylpentan-2-yloxy)butoxy]heptan-3-one.
What is the SMILES notation for 7-amino-2-methyl-2-[3-methyl-3-(2-methylpentan-2-yloxy)butoxy]heptan-3-one?
The canonical SMILES for 7-amino-2-methyl-2-[3-methyl-3-(2-methylpentan-2-yloxy)butoxy]heptan-3-one is CCCC(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-methylpentan-2-yloxy)butoxy]heptan-3-one?
The InChIKey is KAWVXFAQAFTUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO3/c1-8-12-17(2,3)23-18(4,5)13-15-22-19(6,7)16(21)11-9-10-14-20/h8-15,20H2,1-7H3.
What are the key properties of 7-amino-2-methyl-2-[3-methyl-3-(2-methylpentan-2-yloxy)butoxy]heptan-3-one?
7-amino-2-methyl-2-[3-methyl-3-(2-methylpentan-2-yloxy)butoxy]heptan-3-one has a molecular weight of 329.53 g/mol, XLogP of 4.24, 13 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-methylpentan-2-yloxy)butoxy]heptan-3-one is sourced from PubChem (CID 146534896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).