2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate

C23H41NO8 — CID 153467663

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC(C)(CC)C(CCCC)OO
InChIInChI=1S/C23H41NO8/c1-8-10-11-18(32-28)23(7,9-2)16-22(5,6)20(26)30-14-15-31-21(27)24-12-13-29-19(25)17(3)4/h18,28H,3,8-16H2,1-2,4-7H3,(H,24,27)
InChIKeyRPWXBAZLNSURQI-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.26
Rot. Bonds16

About 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate

2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate (PubChem CID 153467663) has the molecular formula C23H41NO8 and a molecular weight of 459.58 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate
PubChem CID153467663
Molecular FormulaC23H41NO8
Molecular Weight459.58 g/mol
Exact Mass459.28
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC(C)(CC)C(CCCC)OO
InChIInChI=1S/C23H41NO8/c1-8-10-11-18(32-28)23(7,9-2)16-22(5,6)20(26)30-14-15-31-21(27)24-12-13-29-19(25)17(3)4/h18,28H,3,8-16H2,1-2,4-7H3,(H,24,27)
InChIKeyRPWXBAZLNSURQI-UHFFFAOYSA-N
XLogP4.26
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
CID 58611640
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-[2-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329
2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 158424500
2-[2-(4-methylpentoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 166456371
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91574980
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
2-[(2-ethyl-2-methyl-3-oxobutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 58965886
2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid
CID 126492984
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 58695547

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate (CID 153467663) is 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate is C=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC(C)(CC)C(CCCC)OO.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate?
The InChIKey is RPWXBAZLNSURQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO8/c1-8-10-11-18(32-28)23(7,9-2)16-22(5,6)20(26)30-14-15-31-21(27)24-12-13-29-19(25)17(3)4/h18,28H,3,8-16H2,1-2,4-7H3,(H,24,27).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate?
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate has a molecular weight of 459.58 g/mol, XLogP of 4.26, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate is sourced from PubChem (CID 153467663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).