tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate

C27H41NO5 — CID 134831934

About tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate

tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate (PubChem CID 134831934) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate
• PubChem CID: 134831934
• Molecular Formula: C27H41NO5
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.30
• IUPAC Name: tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate
• SMILES: C=CC(CC)C(O)/C=C/C(=C/CCOCc1ccc(OC)cc1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H41NO5/c1-7-23(8-2)25(29)16-13-21(17-18-28-26(30)33-27(3,4)5)10-9-19-32-20-22-11-14-24(31-6)15-12-22/h7,10-16,23,25,29H,1,8-9,17-20H2,2-6H3,(H,28,30)/b16-13+,21-10-
• InChIKey: FNTZCRORICJAQF-ZNRTYINHSA-N
• XLogP: 5.57
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate?

The IUPAC name of tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate (CID 134831934) is tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate?

The canonical SMILES for tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate is C=CC(CC)C(O)/C=C/C(=C/CCOCc1ccc(OC)cc1)CCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate?

The InChIKey is FNTZCRORICJAQF-ZNRTYINHSA-N. The full InChI is InChI=1S/C27H41NO5/c1-7-23(8-2)25(29)16-13-21(17-18-28-26(30)33-27(3,4)5)10-9-19-32-20-22-11-14-24(31-6)15-12-22/h7,10-16,23,25,29H,1,8-9,17-20H2,2-6H3,(H,28,30)/b16-13+,21-10-.

What are the key properties of tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate?

tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate has a molecular weight of 459.63 g/mol, XLogP of 5.57, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3E,4E)-7-ethyl-6-hydroxy-3-[3-[(4-methoxyphenyl)methoxy]propylidene]nona-4,8-dienyl]carbamate is sourced from PubChem (CID 134831934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).