(3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one)

C108H164N16O26 — CID 172928951

About (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one)

(3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one) (PubChem CID 172928951) has the molecular formula C108H164N16O26 and a molecular weight of 2102.59 g/mol. Its IUPAC name is (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one).

Molecular Properties

• Compound Name: (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one)
• PubChem CID: 172928951
• Molecular Formula: C108H164N16O26
• Molecular Weight: 2102.59 g/mol
• Exact Mass: 2101.20
• IUPAC Name: (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one)
• SMILES: CC(=O)/C(C)=N/OCCCCCCO/N=C/c1ccc(C=O)cc1.CC(=O)/C(C)=N/OCCCCCCON.CC(=O)/C=N/OCCCCCCO/N=C/c1ccc(/C=N/OCCCCCCO/N=C(\C)C(C)=O)cc1.CC(=O)/C=N/OCCCCCCO/N=C/c1ccc(/C=N/OCCCCCCO/N=C(\C)C(C)=O)cc1.CC(=O)/C=N/OCCCCCCO/N=C/c1ccc(C=O)cc1.CC(=O)/C=N/OCCCCCCON
• InChI: InChI=1S/2C27H40N4O6.C18H24N2O4.C17H22N2O4.C10H20N2O3.C9H18N2O3/c2*1-23(32)20-28-34-16-8-4-5-9-17-35-29-21-26-12-14-27(15-13-26)22-30-36-18-10-6-7-11-19-37-31-24(2)25(3)33;1-15(16(2)22)20-24-12-6-4-3-5-11-23-19-13-17-7-9-18(14-21)10-8-17;1-15(21)12-18-22-10-4-2-3-5-11-23-19-13-16-6-8-17(14-20)9-7-16;1-9(10(2)13)12-15-8-6-4-3-5-7-14-11;1-9(12)8-11-14-7-5-3-2-4-6-13-10/h2*12-15,20-22H,4-11,16-19H2,1-3H3;7-10,13-14H,3-6,11-12H2,1-2H3;6-9,12-14H,2-5,10-11H2,1H3;3-8,11H2,1-2H3;8H,2-7,10H2,1H3/b2*28-20+,29-21+,30-22+,31-24+;19-13+,20-15+;18-12+,19-13+;12-9+;11-8+
• InChIKey: OCLAUTICUVQXPD-GOPKNLIBSA-N
• XLogP: 19.00
• TPSA: 543.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 42
• Rotatable Bonds: 86
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2102.59
LogP ≤ 5	19.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one)?

The IUPAC name of (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one) (CID 172928951) is (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one).

What is the SMILES notation for (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one)?

The canonical SMILES for (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one) is CC(=O)/C(C)=N/OCCCCCCO/N=C/c1ccc(C=O)cc1.CC(=O)/C(C)=N/OCCCCCCON.CC(=O)/C=N/OCCCCCCO/N=C/c1ccc(/C=N/OCCCCCCO/N=C(\C)C(C)=O)cc1.CC(=O)/C=N/OCCCCCCO/N=C/c1ccc(/C=N/OCCCCCCO/N=C(\C)C(C)=O)cc1.CC(=O)/C=N/OCCCCCCO/N=C/c1ccc(C=O)cc1.CC(=O)/C=N/OCCCCCCON.

What is the InChIKey of (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one)?

The InChIKey is OCLAUTICUVQXPD-GOPKNLIBSA-N. The full InChI is InChI=1S/2C27H40N4O6.C18H24N2O4.C17H22N2O4.C10H20N2O3.C9H18N2O3/c2*1-23(32)20-28-34-16-8-4-5-9-17-35-29-21-26-12-14-27(15-13-26)22-30-36-18-10-6-7-11-19-37-31-24(2)25(3)33;1-15(16(2)22)20-24-12-6-4-3-5-11-23-19-13-17-7-9-18(14-21)10-8-17;1-15(21)12-18-22-10-4-2-3-5-11-23-19-13-16-6-8-17(14-20)9-7-16;1-9(10(2)13)12-15-8-6-4-3-5-7-14-11;1-9(12)8-11-14-7-5-3-2-4-6-13-10/h2*12-15,20-22H,4-11,16-19H2,1-3H3;7-10,13-14H,3-6,11-12H2,1-2H3;6-9,12-14H,2-5,10-11H2,1H3;3-8,11H2,1-2H3;8H,2-7,10H2,1H3/b2*28-20+,29-21+,30-22+,31-24+;19-13+,20-15+;18-12+,19-13+;12-9+;11-8+.

What are the key properties of (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one)?

(3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one) has a molecular weight of 2102.59 g/mol, XLogP of 19.00, 86 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one) is sourced from PubChem (CID 172928951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).