2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate

C25H45N2O7P — CID 156541956

About 2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate

2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate (PubChem CID 156541956) has the molecular formula C25H45N2O7P and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: 2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate
• PubChem CID: 156541956
• Molecular Formula: C25H45N2O7P
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.30
• IUPAC Name: 2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate
• SMILES: C=C(C)C(=O)P(C)CCOOC(=O)NCC1(C)CC(NC(=O)OCCOCCCC)CC(C)(C)C1
• InChI: InChI=1S/C25H45N2O7P/c1-8-9-10-31-11-12-32-23(30)27-20-15-24(4,5)17-25(6,16-20)18-26-22(29)34-33-13-14-35(7)21(28)19(2)3/h20H,2,8-18H2,1,3-7H3,(H,26,29)(H,27,30)
• InChIKey: VWCIFPWNFRPDOM-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate?

The IUPAC name of 2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate (CID 156541956) is 2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate.

What is the SMILES notation for 2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate?

The canonical SMILES for 2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate is C=C(C)C(=O)P(C)CCOOC(=O)NCC1(C)CC(NC(=O)OCCOCCCC)CC(C)(C)C1.

What is the InChIKey of 2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate?

The InChIKey is VWCIFPWNFRPDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N2O7P/c1-8-9-10-31-11-12-32-23(30)27-20-15-24(4,5)17-25(6,16-20)18-26-22(29)34-33-13-14-35(7)21(28)19(2)3/h20H,2,8-18H2,1,3-7H3,(H,26,29)(H,27,30).

What are the key properties of 2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate?

2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate has a molecular weight of 516.62 g/mol, XLogP of 4.99, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 156541956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).