2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate

C16H25N3O6 — CID 22892479

IUPAC2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate
SMILESC=CCOOCCOC(=O)NCCCC(CCCN=C=O)CN=C=O
InChIInChI=1S/C16H25N3O6/c1-2-9-24-25-11-10-23-16(22)19-8-4-6-15(12-18-14-21)5-3-7-17-13-20/h2,15H,1,3-12H2,(H,19,22)
InChIKeyHZZRYSRKFPJIRI-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.70
Rot. Bonds16

About 2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate

2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate (PubChem CID 22892479) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate.

Molecular Properties

Compound Name2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate
PubChem CID22892479
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate
SMILESC=CCOOCCOC(=O)NCCCC(CCCN=C=O)CN=C=O
InChIInChI=1S/C16H25N3O6/c1-2-9-24-25-11-10-23-16(22)19-8-4-6-15(12-18-14-21)5-3-7-17-13-20/h2,15H,1,3-12H2,(H,19,22)
InChIKeyHZZRYSRKFPJIRI-UHFFFAOYSA-N
XLogP1.70
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate 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-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate
CID 22892452
2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
CID 59502567
2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
CID 134398370
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
1-isocyanato-4-(isocyanatomethyl)heptane
CID 141070671
dichloromethane;1,6-diisocyanatohexane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methoxyethyl N-(6-isocyanatohexyl)carbamate
CID 159237363
2-[3-[2-(3,7-diisocyanatoheptoxycarbonylcarbamoyloxy)ethoxy]propoxy]ethyl prop-2-enoate;[2-(3,7-diisocyanatoheptoxycarbonylcarbamoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;[2-(3,7-diisocyanatoheptoxycarbonylcarbamoyloxy)-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate;1-[3-[2-(3,7-diisocyanatoheptoxycarbonylcarbamoyloxy)propoxy]propoxy]propan-2-yl 2-methylprop-2-enoate;3-(3,7-diisocyanatoheptoxycarbonylcarbamoyloxy)propyl 2-methylprop-2-enoate;3,7-diisocyanatoheptyl N-[(4-ethenylphenyl)carbamoyl]carbamate;3,7-diisocyanatoheptyl N-(prop-2-enylcarbamoyl)carbamate;(4-ethenylphenyl) N-(3,7-diisocyanatoheptoxycarbonyl)carbamate;2-(2-methylprop-2-enoxyamino)ethyl N-(3,7-diisocyanatoheptoxycarbonyl)carbamate;2-(2-methylprop-2-enylperoxy)ethyl N-(3,7-diisocyanatoheptoxycarbonyl)carbamate;2-(2-methylprop-2-enylperoxy)ethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate;prop-2-enyl N-(3,7-diisocyanatoheptoxycarbonyl)carbamate;2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate
CID 159618328
[7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate
CID 58114794
2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate
CID 159358632
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate
CID 20603651
[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate
CID 121277798

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate?
The IUPAC name of 2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate (CID 22892479) is 2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate.
What is the SMILES notation for 2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate?
The canonical SMILES for 2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate is C=CCOOCCOC(=O)NCCCC(CCCN=C=O)CN=C=O.
What is the InChIKey of 2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate?
The InChIKey is HZZRYSRKFPJIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O6/c1-2-9-24-25-11-10-23-16(22)19-8-4-6-15(12-18-14-21)5-3-7-17-13-20/h2,15H,1,3-12H2,(H,19,22).
What are the key properties of 2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate?
2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate has a molecular weight of 355.39 g/mol, XLogP of 1.70, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate is sourced from PubChem (CID 22892479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).