[4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate

C30H46N2O5 — CID 143381010

About [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate

[4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate (PubChem CID 143381010) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate.

Molecular Properties

• Compound Name: [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate
• PubChem CID: 143381010
• Molecular Formula: C30H46N2O5
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.34
• IUPAC Name: [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate
• SMILES: CCCCCCCC(=O)CCC1CCCC1C/C=C\CCCC(=O)NCc1ccc(CO[N+](=O)[O-])cc1
• InChI: InChI=1S/C30H46N2O5/c1-2-3-4-5-9-15-29(33)22-21-28-14-11-13-27(28)12-8-6-7-10-16-30(34)31-23-25-17-19-26(20-18-25)24-37-32(35)36/h6,8,17-20,27-28H,2-5,7,9-16,21-24H2,1H3,(H,31,34)/b8-6-
• InChIKey: CEFSIENGSUHKHC-VURMDHGXSA-N
• XLogP: 7.25
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate?

The IUPAC name of [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate (CID 143381010) is [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate.

What is the SMILES notation for [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate?

The canonical SMILES for [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate is CCCCCCCC(=O)CCC1CCCC1C/C=C\CCCC(=O)NCc1ccc(CO[N+](=O)[O-])cc1.

What is the InChIKey of [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate?

The InChIKey is CEFSIENGSUHKHC-VURMDHGXSA-N. The full InChI is InChI=1S/C30H46N2O5/c1-2-3-4-5-9-15-29(33)22-21-28-14-11-13-27(28)12-8-6-7-10-16-30(34)31-23-25-17-19-26(20-18-25)24-37-32(35)36/h6,8,17-20,27-28H,2-5,7,9-16,21-24H2,1H3,(H,31,34)/b8-6-.

What are the key properties of [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate?

[4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate has a molecular weight of 514.71 g/mol, XLogP of 7.25, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[(Z)-7-[2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]methyl]phenyl]methyl nitrate is sourced from PubChem (CID 143381010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).