2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate

C22H35N3O8 — CID 22892452

IUPAC2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCCOCCOC(=O)NCCCC(CCCN=C=O)CN=C=O
InChIInChI=1S/C22H35N3O8/c1-19(2)21(28)32-14-12-30-10-5-11-31-13-15-33-22(29)25-9-4-7-20(16-24-18-27)6-3-8-23-17-26/h20H,1,3-16H2,2H3,(H,25,29)
InChIKeyAUNXUVFTCKSIFC-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.10
Rot. Bonds21

About 2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate

2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate (PubChem CID 22892452) has the molecular formula C22H35N3O8 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate
PubChem CID22892452
Molecular FormulaC22H35N3O8
Molecular Weight469.54 g/mol
Exact Mass469.24
IUPAC Name2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCCOCCOC(=O)NCCCC(CCCN=C=O)CN=C=O
InChIInChI=1S/C22H35N3O8/c1-19(2)21(28)32-14-12-30-10-5-11-31-13-15-33-22(29)25-9-4-7-20(16-24-18-27)6-3-8-23-17-26/h20H,1,3-16H2,2H3,(H,25,29)
InChIKeyAUNXUVFTCKSIFC-UHFFFAOYSA-N
XLogP2.10
TPSA141.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-prop-2-enylperoxyethyl N-[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamate
CID 22892479
2-[2-(4-methylpentoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 166456371
2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 88529519
2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 139355367
2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 155445341
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]propylcarbamic acid
CID 149304410
2-[2-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329
[4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 154337142
2-[2-[2-(prop-1-en-2-yloxymethoxy)ethoxycarbonylamino]ethoxy]ethyl 2-methylprop-2-enoate
CID 23571684
2-(6-aminohexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 88900855
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate (CID 22892452) is 2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCCOCCOC(=O)NCCCC(CCCN=C=O)CN=C=O.
What is the InChIKey of 2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is AUNXUVFTCKSIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O8/c1-19(2)21(28)32-14-12-30-10-5-11-31-13-15-33-22(29)25-9-4-7-20(16-24-18-27)6-3-8-23-17-26/h20H,1,3-16H2,2H3,(H,25,29).
What are the key properties of 2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate?
2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 469.54 g/mol, XLogP of 2.10, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 22892452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).