ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate

C25H37NO5 — CID 142936455

About ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate

ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate (PubChem CID 142936455) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate
• PubChem CID: 142936455
• Molecular Formula: C25H37NO5
• Molecular Weight: 431.57 g/mol
• Exact Mass: 431.27
• IUPAC Name: ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate
• SMILES: CC/C=C\C=C(/C)c1nc(COC2CCCC(OCC3(C(=O)OCC)CC3)C2)c(C)o1
• InChI: InChI=1S/C25H37NO5/c1-5-7-8-10-18(3)23-26-22(19(4)31-23)16-29-20-11-9-12-21(15-20)30-17-25(13-14-25)24(27)28-6-2/h7-8,10,20-21H,5-6,9,11-17H2,1-4H3/b8-7-,18-10+
• InChIKey: NLGVSJAZZATZNV-FNEDTTOXSA-N
• XLogP: 5.54
• TPSA: 70.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate (CID 142936455) is ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate is CC/C=C\C=C(/C)c1nc(COC2CCCC(OCC3(C(=O)OCC)CC3)C2)c(C)o1.

What is the InChIKey of ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate?

The InChIKey is NLGVSJAZZATZNV-FNEDTTOXSA-N. The full InChI is InChI=1S/C25H37NO5/c1-5-7-8-10-18(3)23-26-22(19(4)31-23)16-29-20-11-9-12-21(15-20)30-17-25(13-14-25)24(27)28-6-2/h7-8,10,20-21H,5-6,9,11-17H2,1-4H3/b8-7-,18-10+.

What are the key properties of ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate?

ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate has a molecular weight of 431.57 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 142936455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).