[4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

C13H17NO5 — CID 154337142

IUPAC[4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CN=C=O)OC(=O)C(=C)C
InChIInChI=1S/C13H17NO5/c1-9(2)12(16)18-6-5-11(7-14-8-15)19-13(17)10(3)4/h11H,1,3,5-7H2,2,4H3
InChIKeyWVZKWHWXFGGBCR-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.32
Rot. Bonds8

About [4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

[4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (PubChem CID 154337142) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is [4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
PubChem CID154337142
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name[4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CN=C=O)OC(=O)C(=C)C
InChIInChI=1S/C13H17NO5/c1-9(2)12(16)18-6-5-11(7-14-8-15)19-13(17)10(3)4/h11H,1,3,5-7H2,2,4H3
InChIKeyWVZKWHWXFGGBCR-UHFFFAOYSA-N
XLogP1.32
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.32
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'}

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Related Compounds

3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153
isocyanatomethyl 2-methylprop-2-enoate
CID 15109956
(3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate
CID 175088450
(3-carbamoyloxy-4-cyanobutyl) 2-methylprop-2-enoate
CID 88645522
ethyl 2-methylprop-2-enoate;isocyanatoethane
CID 158793197
2-methylidene-3,5-bis(2-methylprop-2-enoyloxy)pentanoic acid
CID 174764776
2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate
CID 22892452
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
CID 159841339
butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
CID 88712916
1-prop-2-enoyloxyhexan-3-yl 2-methylprop-2-enoate
CID 57217151
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937

Frequently Asked Questions

What is the IUPAC name of [4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The IUPAC name of [4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (CID 154337142) is [4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CN=C=O)OC(=O)C(=C)C.
What is the InChIKey of [4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The InChIKey is WVZKWHWXFGGBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-9(2)12(16)18-6-5-11(7-14-8-15)19-13(17)10(3)4/h11H,1,3,5-7H2,2,4H3.
What are the key properties of [4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
[4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate has a molecular weight of 267.28 g/mol, XLogP of 1.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 154337142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).