10-ethyl-1,20-diisocyanato-11-propylicosane

C27H50N2O2 — CID 57192790

IUPAC10-ethyl-1,20-diisocyanato-11-propylicosane
SMILESCCCC(CCCCCCCCCN=C=O)C(CC)CCCCCCCCCN=C=O
InChIInChI=1S/C27H50N2O2/c1-3-19-27(21-16-12-8-6-10-14-18-23-29-25-31)26(4-2)20-15-11-7-5-9-13-17-22-28-24-30/h26-27H,3-23H2,1-2H3
InChIKeyBKCHVGZFIYRWQD-UHFFFAOYSA-N
MW434.71 g/mol
LogP8.34
Rot. Bonds24

About 10-ethyl-1,20-diisocyanato-11-propylicosane

10-ethyl-1,20-diisocyanato-11-propylicosane (PubChem CID 57192790) has the molecular formula C27H50N2O2 and a molecular weight of 434.71 g/mol. Its IUPAC name is 10-ethyl-1,20-diisocyanato-11-propylicosane.

Molecular Properties

Compound Name10-ethyl-1,20-diisocyanato-11-propylicosane
PubChem CID57192790
Molecular FormulaC27H50N2O2
Molecular Weight434.71 g/mol
Exact Mass434.39
IUPAC Name10-ethyl-1,20-diisocyanato-11-propylicosane
SMILESCCCC(CCCCCCCCCN=C=O)C(CC)CCCCCCCCCN=C=O
InChIInChI=1S/C27H50N2O2/c1-3-19-27(21-16-12-8-6-10-14-18-23-29-25-31)26(4-2)20-15-11-7-5-9-13-17-22-28-24-30/h26-27H,3-23H2,1-2H3
InChIKeyBKCHVGZFIYRWQD-UHFFFAOYSA-N
XLogP8.34
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 58.34
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'}

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Related Compounds

7-ethyl-6-propyltridecane
CID 530352
1-isocyanatodotriacontane
CID 87857577
1-isocyanato-23-methyltetracosane
CID 140840712
1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane
CID 18459528
(7S)-1,7-diisocyanatoundecane
CID 89383286
5-ethyl-4,9,10-tripropyltridecane
CID 21351361
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,15-diisocyanatopentadecane
CID 14454785
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane
CID 150454558
19-heptadecan-3-ylnonatriacontane
CID 57212477

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-1,20-diisocyanato-11-propylicosane?
The IUPAC name of 10-ethyl-1,20-diisocyanato-11-propylicosane (CID 57192790) is 10-ethyl-1,20-diisocyanato-11-propylicosane.
What is the SMILES notation for 10-ethyl-1,20-diisocyanato-11-propylicosane?
The canonical SMILES for 10-ethyl-1,20-diisocyanato-11-propylicosane is CCCC(CCCCCCCCCN=C=O)C(CC)CCCCCCCCCN=C=O.
What is the InChIKey of 10-ethyl-1,20-diisocyanato-11-propylicosane?
The InChIKey is BKCHVGZFIYRWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O2/c1-3-19-27(21-16-12-8-6-10-14-18-23-29-25-31)26(4-2)20-15-11-7-5-9-13-17-22-28-24-30/h26-27H,3-23H2,1-2H3.
What are the key properties of 10-ethyl-1,20-diisocyanato-11-propylicosane?
10-ethyl-1,20-diisocyanato-11-propylicosane has a molecular weight of 434.71 g/mol, XLogP of 8.34, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-1,20-diisocyanato-11-propylicosane is sourced from PubChem (CID 57192790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).