(6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

C28H38N2O4 — CID 58373274

About (6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

(6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (PubChem CID 58373274) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is (6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
• PubChem CID: 58373274
• Molecular Formula: C28H38N2O4
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.28
• IUPAC Name: (6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
• SMILES: CCC1CCCCN1C(=O)CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(C)cc(C)cc2C1
• InChI: InChI=1S/C28H38N2O4/c1-4-25-14-10-11-15-30(25)26(31)20-34-29-24-13-9-7-5-6-8-12-16-33-28(32)27-22(3)17-21(2)18-23(27)19-24/h6,8-9,13,17-18,25H,4-5,7,10-12,14-16,19-20H2,1-3H3/b8-6+,13-9+,29-24-
• InChIKey: BYUNFVRBGVLZBK-MWECHTBMSA-N
• XLogP: 5.46
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The IUPAC name of (6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (CID 58373274) is (6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

What is the SMILES notation for (6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The canonical SMILES for (6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is CCC1CCCCN1C(=O)CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(C)cc(C)cc2C1.

What is the InChIKey of (6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The InChIKey is BYUNFVRBGVLZBK-MWECHTBMSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-4-25-14-10-11-15-30(25)26(31)20-34-29-24-13-9-7-5-6-8-12-16-33-28(32)27-22(3)17-21(2)18-23(27)19-24/h6,8-9,13,17-18,25H,4-5,7,10-12,14-16,19-20H2,1-3H3/b8-6+,13-9+,29-24-.

What are the key properties of (6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

(6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one has a molecular weight of 466.62 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is sourced from PubChem (CID 58373274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).