bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate

C20H26N2O6 — CID 54470749

IUPACbis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate
SMILESCCC(=CCN=C=O)CCOC(=O)C=CC(=O)OCCC(=CCN=C=O)CC
InChIInChI=1S/C20H26N2O6/c1-3-17(7-11-21-15-23)9-13-27-19(25)5-6-20(26)28-14-10-18(4-2)8-12-22-16-24/h5-8H,3-4,9-14H2,1-2H3
InChIKeyXIEGTNZKBQQPJX-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.75
Rot. Bonds14

About bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate

bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate (PubChem CID 54470749) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate.

Molecular Properties

Compound Namebis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate
PubChem CID54470749
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Namebis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate
SMILESCCC(=CCN=C=O)CCOC(=O)C=CC(=O)OCCC(=CCN=C=O)CC
InChIInChI=1S/C20H26N2O6/c1-3-17(7-11-21-15-23)9-13-27-19(25)5-6-20(26)28-14-10-18(4-2)8-12-22-16-24/h5-8H,3-4,9-14H2,1-2H3
InChIKeyXIEGTNZKBQQPJX-UHFFFAOYSA-N
XLogP2.75
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-isocyanato-2-(prop-2-enoyloxymethyl)but-2-enyl] prop-2-enoate
CID 121435513
4-isocyanatobutyl (E)-but-2-enoate
CID 87560127
2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate
CID 90352979
5-isocyanatopentyl (E)-but-2-enoate
CID 87826834
bis[(E)-2-ethylhex-2-enyl] (Z)-but-2-enedioate
CID 11013131
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
CID 57489595
CID 57489595
(E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid
CID 87835598
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
3-isocyanatopropyl penta-2,4-dienoate
CID 54283185
4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate
CID 90935029
1-O-methyl 4-O-(4-oxohexyl) (E)-but-2-enedioate
CID 153005942

Frequently Asked Questions

What is the IUPAC name of bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate?
The IUPAC name of bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate (CID 54470749) is bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate.
What is the SMILES notation for bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate?
The canonical SMILES for bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate is CCC(=CCN=C=O)CCOC(=O)C=CC(=O)OCCC(=CCN=C=O)CC.
What is the InChIKey of bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate?
The InChIKey is XIEGTNZKBQQPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-3-17(7-11-21-15-23)9-13-27-19(25)5-6-20(26)28-14-10-18(4-2)8-12-22-16-24/h5-8H,3-4,9-14H2,1-2H3.
What are the key properties of bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate?
bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate has a molecular weight of 390.44 g/mol, XLogP of 2.75, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethyl-5-isocyanatopent-3-enyl) but-2-enedioate is sourced from PubChem (CID 54470749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).