[4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate

C24H37NO4 — CID 154640881

IUPAC[4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate
SMILESC=C(C)c1cccc(/C=C(\C)NC(=O)OC(C)CC(C)(C)OOC(C)(C)CC)c1
InChIInChI=1S/C24H37NO4/c1-10-23(6,7)28-29-24(8,9)16-19(5)27-22(26)25-18(4)14-20-12-11-13-21(15-20)17(2)3/h11-15,19H,2,10,16H2,1,3-9H3,(H,25,26)/b18-14+
InChIKeyCWXPWYIJWZZWIM-NBVRZTHBSA-N
MW403.56 g/mol
LogP6.50
Rot. Bonds10

About [4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate

[4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate (PubChem CID 154640881) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is [4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate.

Molecular Properties

Compound Name[4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate
PubChem CID154640881
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name[4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate
SMILESC=C(C)c1cccc(/C=C(\C)NC(=O)OC(C)CC(C)(C)OOC(C)(C)CC)c1
InChIInChI=1S/C24H37NO4/c1-10-23(6,7)28-29-24(8,9)16-19(5)27-22(26)25-18(4)14-20-12-11-13-21(15-20)17(2)3/h11-15,19H,2,10,16H2,1,3-9H3,(H,25,26)/b18-14+
InChIKeyCWXPWYIJWZZWIM-NBVRZTHBSA-N
XLogP6.50
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate
CID 175543117
1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene
CID 135153870
2-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917557
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
1,3-bis(prop-1-en-2-yl)benzene;2-tert-butylperoxy-2-methylpropane
CID 175999840
butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen
CID 167701331
[4-methyl-4-(2-propan-2-ylphenyl)peroxypentan-2-yl] 2-methylprop-2-enoate
CID 164851860
2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22967201
ethyl 2-(3-prop-1-en-2-ylphenyl)propanoate
CID 68528619
3-(2-methylprop-1-enyl)benzoic acid
CID 144799452
[3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate
CID 15734519
(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375188

Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate?
The IUPAC name of [4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate (CID 154640881) is [4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate.
What is the SMILES notation for [4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate?
The canonical SMILES for [4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate is C=C(C)c1cccc(/C=C(\C)NC(=O)OC(C)CC(C)(C)OOC(C)(C)CC)c1.
What is the InChIKey of [4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate?
The InChIKey is CWXPWYIJWZZWIM-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H37NO4/c1-10-23(6,7)28-29-24(8,9)16-19(5)27-22(26)25-18(4)14-20-12-11-13-21(15-20)17(2)3/h11-15,19H,2,10,16H2,1,3-9H3,(H,25,26)/b18-14+.
What are the key properties of [4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate?
[4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate has a molecular weight of 403.56 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(2-methylbutan-2-ylperoxy)pentan-2-yl] N-[(E)-1-(3-prop-1-en-2-ylphenyl)prop-1-en-2-yl]carbamate is sourced from PubChem (CID 154640881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).