5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one

C17H35NO4 — CID 134400819

IUPAC5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one
SMILESCOC(C)(C)CCOC(C)(C)C(=O)C(C)(C)C(C)OC(C)N
InChIInChI=1S/C17H35NO4/c1-12(22-13(2)18)16(5,6)14(19)17(7,8)21-11-10-15(3,4)20-9/h12-13H,10-11,18H2,1-9H3
InChIKeyGENNRGUFNKUOKB-UHFFFAOYSA-N
MW317.47 g/mol
LogP2.90
Rot. Bonds10

About 5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one

5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one (PubChem CID 134400819) has the molecular formula C17H35NO4 and a molecular weight of 317.47 g/mol. Its IUPAC name is 5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one.

Molecular Properties

Compound Name5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one
PubChem CID134400819
Molecular FormulaC17H35NO4
Molecular Weight317.47 g/mol
Exact Mass317.26
IUPAC Name5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one
SMILESCOC(C)(C)CCOC(C)(C)C(=O)C(C)(C)C(C)OC(C)N
InChIInChI=1S/C17H35NO4/c1-12(22-13(2)18)16(5,6)14(19)17(7,8)21-11-10-15(3,4)20-9/h12-13H,10-11,18H2,1-9H3
InChIKeyGENNRGUFNKUOKB-UHFFFAOYSA-N
XLogP2.90
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one?
The IUPAC name of 5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one (CID 134400819) is 5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one.
What is the SMILES notation for 5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one?
The canonical SMILES for 5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one is COC(C)(C)CCOC(C)(C)C(=O)C(C)(C)C(C)OC(C)N.
What is the InChIKey of 5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one?
The InChIKey is GENNRGUFNKUOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO4/c1-12(22-13(2)18)16(5,6)14(19)17(7,8)21-11-10-15(3,4)20-9/h12-13H,10-11,18H2,1-9H3.
What are the key properties of 5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one?
5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one has a molecular weight of 317.47 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethoxy)-2-(3-methoxy-3-methylbutoxy)-2,4,4-trimethylhexan-3-one is sourced from PubChem (CID 134400819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).