5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one

C14H27NO2 — CID 86171235

IUPAC5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one
SMILESCOCC/N=C(\CC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO2/c1-13(2,3)11(15-8-9-17-7)10-12(16)14(4,5)6/h8-10H2,1-7H3/b15-11+
InChIKeyMXERGUYZIHAXEP-RVDMUPIBSA-N
MW241.37 g/mol
LogP3.13
Rot. Bonds5

About 5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one

5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one (PubChem CID 86171235) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one.

Molecular Properties

Compound Name5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one
PubChem CID86171235
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one
SMILESCOCC/N=C(\CC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO2/c1-13(2,3)11(15-8-9-17-7)10-12(16)14(4,5)6/h8-10H2,1-7H3/b15-11+
InChIKeyMXERGUYZIHAXEP-RVDMUPIBSA-N
XLogP3.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one?
The IUPAC name of 5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one (CID 86171235) is 5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one.
What is the SMILES notation for 5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one?
The canonical SMILES for 5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one is COCC/N=C(\CC(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one?
The InChIKey is MXERGUYZIHAXEP-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H27NO2/c1-13(2,3)11(15-8-9-17-7)10-12(16)14(4,5)6/h8-10H2,1-7H3/b15-11+.
What are the key properties of 5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one?
5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one has a molecular weight of 241.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylimino)-2,2,6,6-tetramethylheptan-3-one is sourced from PubChem (CID 86171235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).