ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine

C30H46N2O5 — CID 142936519

About ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine

ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine (PubChem CID 142936519) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine.

Molecular Properties

• Compound Name: ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine
• PubChem CID: 142936519
• Molecular Formula: C30H46N2O5
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.34
• IUPAC Name: ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine
• SMILES: C=C(COC1CCCC(OCc2nc(C3=CCCC(C)=C3)oc2C)C1)C(=O)OCC.C=CCCCNC
• InChI: InChI=1S/C24H33NO5.C6H13N/c1-5-27-24(26)17(3)14-28-20-10-7-11-21(13-20)29-15-22-18(4)30-23(25-22)19-9-6-8-16(2)12-19;1-3-4-5-6-7-2/h9,12,20-21H,3,5-8,10-11,13-15H2,1-2,4H3;3,7H,1,4-6H2,2H3
• InChIKey: XNQSABZBGJGGAT-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 82.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine?

The IUPAC name of ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine (CID 142936519) is ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine.

What is the SMILES notation for ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine?

The canonical SMILES for ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine is C=C(COC1CCCC(OCc2nc(C3=CCCC(C)=C3)oc2C)C1)C(=O)OCC.C=CCCCNC.

What is the InChIKey of ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine?

The InChIKey is XNQSABZBGJGGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5.C6H13N/c1-5-27-24(26)17(3)14-28-20-10-7-11-21(13-20)29-15-22-18(4)30-23(25-22)19-9-6-8-16(2)12-19;1-3-4-5-6-7-2/h9,12,20-21H,3,5-8,10-11,13-15H2,1-2,4H3;3,7H,1,4-6H2,2H3.

What are the key properties of ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine?

ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine has a molecular weight of 514.71 g/mol, XLogP of 6.24, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine is sourced from PubChem (CID 142936519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).