3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate

C31H51N5O8 — CID 58241584

IUPAC3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate
SMILESC=C(C)C(=O)OCCCOC(=O)CCCCCCCN(N(C=O)CCCCCCOC#N)N(C=O)CCCCCCOC#N
InChIInChI=1S/C31H51N5O8/c1-29(2)31(40)44-24-16-23-43-30(39)17-10-4-3-5-13-20-36(34(27-37)18-11-6-8-14-21-41-25-32)35(28-38)19-12-7-9-15-22-42-26-33/h27-28H,1,3-24H2,2H3
InChIKeyFQVZVPTYJQZVFF-UHFFFAOYSA-N
MW621.78 g/mol
LogP4.54
Rot. Bonds31

About 3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate

3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate (PubChem CID 58241584) has the molecular formula C31H51N5O8 and a molecular weight of 621.78 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate
PubChem CID58241584
Molecular FormulaC31H51N5O8
Molecular Weight621.78 g/mol
Exact Mass621.37
IUPAC Name3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate
SMILESC=C(C)C(=O)OCCCOC(=O)CCCCCCCN(N(C=O)CCCCCCOC#N)N(C=O)CCCCCCOC#N
InChIInChI=1S/C31H51N5O8/c1-29(2)31(40)44-24-16-23-43-30(39)17-10-4-3-5-13-20-36(34(27-37)18-11-6-8-14-21-41-25-32)35(28-38)19-12-7-9-15-22-42-26-33/h27-28H,1,3-24H2,2H3
InChIKeyFQVZVPTYJQZVFF-UHFFFAOYSA-N
XLogP4.54
TPSA162.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate with MolForge

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate
CID 129129906
2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate
CID 129107798
1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate
CID 58113100
2-(3-cyanatopropanoyloxy)ethyl 2-methylprop-2-enoate
CID 129129901
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
[4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate
CID 58113305
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate
CID 87973462
6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 88981162
2-prop-2-enoyloxyethyl 7-cyanatoheptanoate
CID 129107802
2-prop-2-enoyloxyethyl 6-cyanatohexanoate
CID 129129909
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate (CID 58241584) is 3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate is C=C(C)C(=O)OCCCOC(=O)CCCCCCCN(N(C=O)CCCCCCOC#N)N(C=O)CCCCCCOC#N.
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate?
The InChIKey is FQVZVPTYJQZVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N5O8/c1-29(2)31(40)44-24-16-23-43-30(39)17-10-4-3-5-13-20-36(34(27-37)18-11-6-8-14-21-41-25-32)35(28-38)19-12-7-9-15-22-42-26-33/h27-28H,1,3-24H2,2H3.
What are the key properties of 3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate?
3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate has a molecular weight of 621.78 g/mol, XLogP of 4.54, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate is sourced from PubChem (CID 58241584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).