4-(2-isocyanatoethoxymethyl)dodec-2-ene

C16H29NO2 — CID 151505181

IUPAC4-(2-isocyanatoethoxymethyl)dodec-2-ene
SMILESCC=CC(CCCCCCCC)COCCN=C=O
InChIInChI=1S/C16H29NO2/c1-3-5-6-7-8-9-11-16(10-4-2)14-19-13-12-17-15-18/h4,10,16H,3,5-9,11-14H2,1-2H3
InChIKeyPRGQNFNRGWABJC-UHFFFAOYSA-N
MW267.41 g/mol
LogP4.28
Rot. Bonds13

About 4-(2-isocyanatoethoxymethyl)dodec-2-ene

4-(2-isocyanatoethoxymethyl)dodec-2-ene (PubChem CID 151505181) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 4-(2-isocyanatoethoxymethyl)dodec-2-ene.

Molecular Properties

Compound Name4-(2-isocyanatoethoxymethyl)dodec-2-ene
PubChem CID151505181
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name4-(2-isocyanatoethoxymethyl)dodec-2-ene
SMILESCC=CC(CCCCCCCC)COCCN=C=O
InChIInChI=1S/C16H29NO2/c1-3-5-6-7-8-9-11-16(10-4-2)14-19-13-12-17-15-18/h4,10,16H,3,5-9,11-14H2,1-2H3
InChIKeyPRGQNFNRGWABJC-UHFFFAOYSA-N
XLogP4.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(3-isocyanatopropoxymethyl)undecane
CID 88802607
5-prop-1-enyltridecane
CID 57064303
6-[(E)-prop-1-enyl]undecane
CID 134941128
chloroethene;1-(2-isocyanatoethoxy)pentane
CID 174693218
1-isocyanatodotriacontane
CID 87857577
1-isocyanato-7-propoxyheptane
CID 155127883
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
1-isocyanato-10-prop-1-enoxyundecane
CID 151949072
(7S)-1,7-diisocyanatoundecane
CID 89383286
1-isocyanato-2-(isocyanatomethyl)heptane
CID 159176194
(2S)-2-isocyanatooctane
CID 7018274
1,2,3-tris(3-isocyanatopropoxy)propane
CID 19378035

Frequently Asked Questions

What is the IUPAC name of 4-(2-isocyanatoethoxymethyl)dodec-2-ene?
The IUPAC name of 4-(2-isocyanatoethoxymethyl)dodec-2-ene (CID 151505181) is 4-(2-isocyanatoethoxymethyl)dodec-2-ene.
What is the SMILES notation for 4-(2-isocyanatoethoxymethyl)dodec-2-ene?
The canonical SMILES for 4-(2-isocyanatoethoxymethyl)dodec-2-ene is CC=CC(CCCCCCCC)COCCN=C=O.
What is the InChIKey of 4-(2-isocyanatoethoxymethyl)dodec-2-ene?
The InChIKey is PRGQNFNRGWABJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-3-5-6-7-8-9-11-16(10-4-2)14-19-13-12-17-15-18/h4,10,16H,3,5-9,11-14H2,1-2H3.
What are the key properties of 4-(2-isocyanatoethoxymethyl)dodec-2-ene?
4-(2-isocyanatoethoxymethyl)dodec-2-ene has a molecular weight of 267.41 g/mol, XLogP of 4.28, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isocyanatoethoxymethyl)dodec-2-ene is sourced from PubChem (CID 151505181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).