4-(diisocyanatomethyl)-4-ethyloctane

C13H22N2O2 — CID 141236958

IUPAC4-(diisocyanatomethyl)-4-ethyloctane
SMILESCCCCC(CC)(CCC)C(N=C=O)N=C=O
InChIInChI=1S/C13H22N2O2/c1-4-7-9-13(6-3,8-5-2)12(14-10-16)15-11-17/h12H,4-9H2,1-3H3
InChIKeyVKBRJYNVJRLLOL-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.37
Rot. Bonds9

About 4-(diisocyanatomethyl)-4-ethyloctane

4-(diisocyanatomethyl)-4-ethyloctane (PubChem CID 141236958) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(diisocyanatomethyl)-4-ethyloctane.

Molecular Properties

Compound Name4-(diisocyanatomethyl)-4-ethyloctane
PubChem CID141236958
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-(diisocyanatomethyl)-4-ethyloctane
SMILESCCCCC(CC)(CCC)C(N=C=O)N=C=O
InChIInChI=1S/C13H22N2O2/c1-4-7-9-13(6-3,8-5-2)12(14-10-16)15-11-17/h12H,4-9H2,1-3H3
InChIKeyVKBRJYNVJRLLOL-UHFFFAOYSA-N
XLogP3.37
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-isocyanatononane
CID 153403979
4-ethyl-4-methyloctane;isocyanic acid
CID 87136372
[2-ethyl-1-hydroxy-2-(hydroxymethyl)hexyl]-trihydroxyphosphanium
CID 87960720
2,2-diethyloctane-1,1-diol
CID 18324063
5-ethyl-5-propan-2-yltetradecane
CID 123207557
4,4-diethylnonan-5-ylphosphane
CID 87508109
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
(2S)-2-isocyanatooctane
CID 7018274
6,6-diisocyanatoundecane
CID 161043518
3,3-diethyl-2-methyldodecane
CID 151072312
1,1,1,7-tetraisocyanatododecane
CID 150641098
5-butyl-5-ethylhenicosan-6-amine
CID 87754040

Frequently Asked Questions

What is the IUPAC name of 4-(diisocyanatomethyl)-4-ethyloctane?
The IUPAC name of 4-(diisocyanatomethyl)-4-ethyloctane (CID 141236958) is 4-(diisocyanatomethyl)-4-ethyloctane.
What is the SMILES notation for 4-(diisocyanatomethyl)-4-ethyloctane?
The canonical SMILES for 4-(diisocyanatomethyl)-4-ethyloctane is CCCCC(CC)(CCC)C(N=C=O)N=C=O.
What is the InChIKey of 4-(diisocyanatomethyl)-4-ethyloctane?
The InChIKey is VKBRJYNVJRLLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-7-9-13(6-3,8-5-2)12(14-10-16)15-11-17/h12H,4-9H2,1-3H3.
What are the key properties of 4-(diisocyanatomethyl)-4-ethyloctane?
4-(diisocyanatomethyl)-4-ethyloctane has a molecular weight of 238.33 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diisocyanatomethyl)-4-ethyloctane is sourced from PubChem (CID 141236958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).