1-methoxy-3-(methoxyamino)hexan-2-one

C8H17NO3 — CID 91113874

IUPAC1-methoxy-3-(methoxyamino)hexan-2-one
SMILESCCCC(NOC)C(=O)COC
InChIInChI=1S/C8H17NO3/c1-4-5-7(9-12-3)8(10)6-11-2/h7,9H,4-6H2,1-3H3
InChIKeyIQLOMRNCUYPIKP-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.52
Rot. Bonds7

About 1-methoxy-3-(methoxyamino)hexan-2-one

1-methoxy-3-(methoxyamino)hexan-2-one (PubChem CID 91113874) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-methoxy-3-(methoxyamino)hexan-2-one.

Molecular Properties

Compound Name1-methoxy-3-(methoxyamino)hexan-2-one
PubChem CID91113874
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name1-methoxy-3-(methoxyamino)hexan-2-one
SMILESCCCC(NOC)C(=O)COC
InChIInChI=1S/C8H17NO3/c1-4-5-7(9-12-3)8(10)6-11-2/h7,9H,4-6H2,1-3H3
InChIKeyIQLOMRNCUYPIKP-UHFFFAOYSA-N
XLogP0.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(methoxyamino)hexan-2-one?
The IUPAC name of 1-methoxy-3-(methoxyamino)hexan-2-one (CID 91113874) is 1-methoxy-3-(methoxyamino)hexan-2-one.
What is the SMILES notation for 1-methoxy-3-(methoxyamino)hexan-2-one?
The canonical SMILES for 1-methoxy-3-(methoxyamino)hexan-2-one is CCCC(NOC)C(=O)COC.
What is the InChIKey of 1-methoxy-3-(methoxyamino)hexan-2-one?
The InChIKey is IQLOMRNCUYPIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-4-5-7(9-12-3)8(10)6-11-2/h7,9H,4-6H2,1-3H3.
What are the key properties of 1-methoxy-3-(methoxyamino)hexan-2-one?
1-methoxy-3-(methoxyamino)hexan-2-one has a molecular weight of 175.23 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(methoxyamino)hexan-2-one is sourced from PubChem (CID 91113874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).