2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate

C9H13NO4 — CID 90352979

IUPAC2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCOCCN=C=O
InChIInChI=1S/C9H13NO4/c1-2-3-9(12)14-7-6-13-5-4-10-8-11/h2-3H,4-7H2,1H3/b3-2+
InChIKeyYZBNPNVCKWLAKJ-NSCUHMNNSA-N
MW199.21 g/mol
LogP0.46
Rot. Bonds7

About 2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate

2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate (PubChem CID 90352979) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate
PubChem CID90352979
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCOCCN=C=O
InChIInChI=1S/C9H13NO4/c1-2-3-9(12)14-7-6-13-5-4-10-8-11/h2-3H,4-7H2,1H3/b3-2+
InChIKeyYZBNPNVCKWLAKJ-NSCUHMNNSA-N
XLogP0.46
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-isocyanatobutyl (E)-but-2-enoate
CID 87560127
5-isocyanatopentyl (E)-but-2-enoate
CID 87826834
2-(2-methoxyethoxy)ethyl (Z)-but-2-enoate
CID 5385708
(E)-4-[2-[2-[2-[2-[(E)-but-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-eneperoxoic acid
CID 146427567
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
CID 174978491
2-isocyanatoethyl acetate
CID 13135080
2-[2-[2-[2-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl (E)-but-2-enoate
CID 176880631
propane;propyl but-2-enoate;zirconium(4+)
CID 173037079
3-isocyanatopropyl penta-2,4-dienoate
CID 54283185
3-methylbutyl (Z)-but-2-enoate
CID 93481892

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate?
The IUPAC name of 2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate (CID 90352979) is 2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate.
What is the SMILES notation for 2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate?
The canonical SMILES for 2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate is C/C=C/C(=O)OCCOCCN=C=O.
What is the InChIKey of 2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate?
The InChIKey is YZBNPNVCKWLAKJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-3-9(12)14-7-6-13-5-4-10-8-11/h2-3H,4-7H2,1H3/b3-2+.
What are the key properties of 2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate?
2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate has a molecular weight of 199.21 g/mol, XLogP of 0.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate is sourced from PubChem (CID 90352979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).