[2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate

C15H21NO5 — CID 87467575

IUPAC[2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCC)(COC(=O)C(=C)C)N=C=O
InChIInChI=1S/C15H21NO5/c1-6-7-15(16-10-17,8-20-13(18)11(2)3)9-21-14(19)12(4)5/h2,4,6-9H2,1,3,5H3
InChIKeyIKOAVIFANKNQEZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.10
Rot. Bonds9

About [2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate

[2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate (PubChem CID 87467575) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is [2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate
PubChem CID87467575
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name[2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCC)(COC(=O)C(=C)C)N=C=O
InChIInChI=1S/C15H21NO5/c1-6-7-15(16-10-17,8-20-13(18)11(2)3)9-21-14(19)12(4)5/h2,4,6-9H2,1,3,5H3
InChIKeyIKOAVIFANKNQEZ-UHFFFAOYSA-N
XLogP2.10
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

(2-butyl-2-formylhexyl) 2-methylprop-2-enoate
CID 139810612
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate
CID 122611413
isocyanatomethyl 2-methylprop-2-enoate
CID 15109956
3,3-dimethylhexyl 2-methylprop-2-enoate
CID 59157270
ethyl 2-methylprop-2-enoate;isocyanatoethane
CID 158793197
[2,2-dimethyl-3-[2-methyl-2-(2-methylprop-2-enoyloxymethyl)pentoxy]propyl] 2-methylprop-2-enoate
CID 129094110
[2-fluoro-2-(1,2,2-trifluoroethyl)pentyl] 2-methylprop-2-enoate
CID 18625086
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
2,2-bis(2-methylprop-2-enoyloxymethyl)octanoyloxymethanesulfonic acid
CID 122611348
ethyl 2-methylprop-2-enoate
CID 130475774
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902

Frequently Asked Questions

What is the IUPAC name of [2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate?
The IUPAC name of [2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate (CID 87467575) is [2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCC)(COC(=O)C(=C)C)N=C=O.
What is the InChIKey of [2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate?
The InChIKey is IKOAVIFANKNQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-6-7-15(16-10-17,8-20-13(18)11(2)3)9-21-14(19)12(4)5/h2,4,6-9H2,1,3,5H3.
What are the key properties of [2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate?
[2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate has a molecular weight of 295.34 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87467575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).