4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene

C12H16N2O3 — CID 141143085

IUPAC4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene
SMILESC=CCC(COCC(CC=C)N=C=O)N=C=O
InChIInChI=1S/C12H16N2O3/c1-3-5-11(13-9-15)7-17-8-12(6-4-2)14-10-16/h3-4,11-12H,1-2,5-8H2
InChIKeyGEXOMJDXWWGDIN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.56
Rot. Bonds10

About 4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene

4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene (PubChem CID 141143085) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene.

Molecular Properties

Compound Name4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene
PubChem CID141143085
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene
SMILESC=CCC(COCC(CC=C)N=C=O)N=C=O
InChIInChI=1S/C12H16N2O3/c1-3-5-11(13-9-15)7-17-8-12(6-4-2)14-10-16/h3-4,11-12H,1-2,5-8H2
InChIKeyGEXOMJDXWWGDIN-UHFFFAOYSA-N
XLogP1.56
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-isocyanato-6-prop-2-enyldec-1-ene
CID 175360314
2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane
CID 57304051
1-ethenoxy-2-isocyanatobutane
CID 19010669
4-nitrosohepta-1,6-diene
CID 57286056
2-isocyanatoheptyl prop-2-enoate
CID 137478345
(5R,6Z)-5-isocyanato-4-methylocta-1,6-diene
CID 139331983
9,19-diisocyanatononadec-1-ene
CID 88776266
1,2-dinitroso-3-prop-2-enoxypropane
CID 88888535
3-isocyanatopent-1-ene
CID 168869784
3-isocyanatohexyl prop-2-enoate
CID 88743681
4-isocyanatoheptane
CID 22102269
1-ethoxy-2-isocyanatopropane
CID 63109852

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene?
The IUPAC name of 4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene (CID 141143085) is 4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene.
What is the SMILES notation for 4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene?
The canonical SMILES for 4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene is C=CCC(COCC(CC=C)N=C=O)N=C=O.
What is the InChIKey of 4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene?
The InChIKey is GEXOMJDXWWGDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-5-11(13-9-15)7-17-8-12(6-4-2)14-10-16/h3-4,11-12H,1-2,5-8H2.
What are the key properties of 4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene?
4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene has a molecular weight of 236.27 g/mol, XLogP of 1.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-5-(2-isocyanatopent-4-enoxy)pent-1-ene is sourced from PubChem (CID 141143085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).