ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid

C25H39NO5 — CID 142936144

About ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid

ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (PubChem CID 142936144) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
• PubChem CID: 142936144
• Molecular Formula: C25H39NO5
• Molecular Weight: 433.59 g/mol
• Exact Mass: 433.28
• IUPAC Name: ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
• SMILES: C=C/C=C(\C=C)c1nc(COCC2CCCC(COC(C)(C)C(=O)O)C2)c(C)o1.CC
• InChI: InChI=1S/C23H33NO5.C2H6/c1-6-9-19(7-2)21-24-20(16(3)29-21)15-27-13-17-10-8-11-18(12-17)14-28-23(4,5)22(25)26;1-2/h6-7,9,17-18H,1-2,8,10-15H2,3-5H3,(H,25,26);1-2H3/b19-9+
• InChIKey: CKYJADFDQDZPHX-MYHMWQFYSA-N
• XLogP: 5.97
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.59
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?

The IUPAC name of ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (CID 142936144) is ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.

What is the SMILES notation for ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?

The canonical SMILES for ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is C=C/C=C(\C=C)c1nc(COCC2CCCC(COC(C)(C)C(=O)O)C2)c(C)o1.CC.

What is the InChIKey of ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?

The InChIKey is CKYJADFDQDZPHX-MYHMWQFYSA-N. The full InChI is InChI=1S/C23H33NO5.C2H6/c1-6-9-19(7-2)21-24-20(16(3)29-21)15-27-13-17-10-8-11-18(12-17)14-28-23(4,5)22(25)26;1-2/h6-7,9,17-18H,1-2,8,10-15H2,3-5H3,(H,25,26);1-2H3/b19-9+;.

What are the key properties of ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?

ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid has a molecular weight of 433.59 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142936144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).