5-isocyanatopentyl (E)-but-2-enoate

C10H15NO3 — CID 87826834

IUPAC5-isocyanatopentyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCCN=C=O
InChIInChI=1S/C10H15NO3/c1-2-6-10(13)14-8-5-3-4-7-11-9-12/h2,6H,3-5,7-8H2,1H3/b6-2+
InChIKeyMXYICPRUXAGMGE-QHHAFSJGSA-N
MW197.23 g/mol
LogP1.61
Rot. Bonds7

About 5-isocyanatopentyl (E)-but-2-enoate

5-isocyanatopentyl (E)-but-2-enoate (PubChem CID 87826834) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 5-isocyanatopentyl (E)-but-2-enoate.

Molecular Properties

Compound Name5-isocyanatopentyl (E)-but-2-enoate
PubChem CID87826834
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name5-isocyanatopentyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCCN=C=O
InChIInChI=1S/C10H15NO3/c1-2-6-10(13)14-8-5-3-4-7-11-9-12/h2,6H,3-5,7-8H2,1H3/b6-2+
InChIKeyMXYICPRUXAGMGE-QHHAFSJGSA-N
XLogP1.61
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate
CID 90352979
dodecyl (E)-but-2-enoate
CID 5462914
3-isocyanatopropyl penta-2,4-dienoate
CID 54283185
4-isocyanatobutyl 2-methylpropanoate
CID 163727175
1-isocyanato-8-prop-1-enoxyoctane
CID 151373241
7-trichlorosilylheptyl but-2-enoate
CID 174106010
13-trichlorosilyltridecyl but-2-enoate
CID 174106076
11-trimethoxysilylundecyl but-2-enoate
CID 141363372
10-phosphonooxydecyl (Z)-but-2-enoate
CID 175720762
9-trichlorosilylnonyl but-2-enoate
CID 174105776
14-trichlorosilyltetradecyl but-2-enoate
CID 174106042

Frequently Asked Questions

What is the IUPAC name of 5-isocyanatopentyl (E)-but-2-enoate?
The IUPAC name of 5-isocyanatopentyl (E)-but-2-enoate (CID 87826834) is 5-isocyanatopentyl (E)-but-2-enoate.
What is the SMILES notation for 5-isocyanatopentyl (E)-but-2-enoate?
The canonical SMILES for 5-isocyanatopentyl (E)-but-2-enoate is C/C=C/C(=O)OCCCCCN=C=O.
What is the InChIKey of 5-isocyanatopentyl (E)-but-2-enoate?
The InChIKey is MXYICPRUXAGMGE-QHHAFSJGSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-6-10(13)14-8-5-3-4-7-11-9-12/h2,6H,3-5,7-8H2,1H3/b6-2+.
What are the key properties of 5-isocyanatopentyl (E)-but-2-enoate?
5-isocyanatopentyl (E)-but-2-enoate has a molecular weight of 197.23 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanatopentyl (E)-but-2-enoate is sourced from PubChem (CID 87826834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).