4-isocyanatobutyl (E)-but-2-enoate

C9H13NO3 — CID 87560127

IUPAC4-isocyanatobutyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCN=C=O
InChIInChI=1S/C9H13NO3/c1-2-5-9(12)13-7-4-3-6-10-8-11/h2,5H,3-4,6-7H2,1H3/b5-2+
InChIKeyDHPUHNDMFVLRBV-GORDUTHDSA-N
MW183.21 g/mol
LogP1.22
Rot. Bonds6

About 4-isocyanatobutyl (E)-but-2-enoate

4-isocyanatobutyl (E)-but-2-enoate (PubChem CID 87560127) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-isocyanatobutyl (E)-but-2-enoate.

Molecular Properties

Compound Name4-isocyanatobutyl (E)-but-2-enoate
PubChem CID87560127
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-isocyanatobutyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCN=C=O
InChIInChI=1S/C9H13NO3/c1-2-5-9(12)13-7-4-3-6-10-8-11/h2,5H,3-4,6-7H2,1H3/b5-2+
InChIKeyDHPUHNDMFVLRBV-GORDUTHDSA-N
XLogP1.22
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.22
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

5-isocyanatopentyl (E)-but-2-enoate
CID 87826834
2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate
CID 90352979
3-isocyanatopropyl penta-2,4-dienoate
CID 54283185
4-isocyanatobutyl 2-methylpropanoate
CID 163727175
dodecyl (E)-but-2-enoate
CID 5462914
1-isocyanato-8-prop-1-enoxyoctane
CID 151373241
4-trifluorosilylbutyl but-2-enoate
CID 174106149
3-but-2-enoyloxypropylphosphonous acid
CID 151118739
9-trichlorosilylnonyl but-2-enoate
CID 174105776
11-trimethoxysilylundecyl but-2-enoate
CID 141363372
4-[fluoro(dimethyl)silyl]butyl but-2-enoate
CID 174106106
10-phosphonooxydecyl (Z)-but-2-enoate
CID 175720762

Frequently Asked Questions

What is the IUPAC name of 4-isocyanatobutyl (E)-but-2-enoate?
The IUPAC name of 4-isocyanatobutyl (E)-but-2-enoate (CID 87560127) is 4-isocyanatobutyl (E)-but-2-enoate.
What is the SMILES notation for 4-isocyanatobutyl (E)-but-2-enoate?
The canonical SMILES for 4-isocyanatobutyl (E)-but-2-enoate is C/C=C/C(=O)OCCCCN=C=O.
What is the InChIKey of 4-isocyanatobutyl (E)-but-2-enoate?
The InChIKey is DHPUHNDMFVLRBV-GORDUTHDSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-5-9(12)13-7-4-3-6-10-8-11/h2,5H,3-4,6-7H2,1H3/b5-2+.
What are the key properties of 4-isocyanatobutyl (E)-but-2-enoate?
4-isocyanatobutyl (E)-but-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatobutyl (E)-but-2-enoate is sourced from PubChem (CID 87560127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).