5-(3-isocyanatopropoxymethyl)undecane

C16H31NO2 — CID 88802607

IUPAC5-(3-isocyanatopropoxymethyl)undecane
SMILESCCCCCCC(CCCC)COCCCN=C=O
InChIInChI=1S/C16H31NO2/c1-3-5-7-8-11-16(10-6-4-2)14-19-13-9-12-17-15-18/h16H,3-14H2,1-2H3
InChIKeyPOIOMCZARMNPLA-UHFFFAOYSA-N
MW269.43 g/mol
LogP4.51
Rot. Bonds14

About 5-(3-isocyanatopropoxymethyl)undecane

5-(3-isocyanatopropoxymethyl)undecane (PubChem CID 88802607) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 5-(3-isocyanatopropoxymethyl)undecane.

Molecular Properties

Compound Name5-(3-isocyanatopropoxymethyl)undecane
PubChem CID88802607
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name5-(3-isocyanatopropoxymethyl)undecane
SMILESCCCCCCC(CCCC)COCCCN=C=O
InChIInChI=1S/C16H31NO2/c1-3-5-7-8-11-16(10-6-4-2)14-19-13-9-12-17-15-18/h16H,3-14H2,1-2H3
InChIKeyPOIOMCZARMNPLA-UHFFFAOYSA-N
XLogP4.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.51
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'}

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Related Compounds

10-(butoxymethyl)henicosane
CID 87840055
6-(heptoxymethyl)tridecane
CID 87840359
7-(nonoxymethyl)pentadecane
CID 86224814
9-(tetradecoxymethyl)nonadecane
CID 142746550
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
4-(butoxymethyl)nonane
CID 87066766
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
1-isocyanatodotriacontane
CID 87857577
1,2,3-tris(3-isocyanatopropoxy)propane
CID 19378035
9-(4-methylpentoxymethyl)nonadecane
CID 59523007
4-(2-isocyanatoethoxymethyl)dodec-2-ene
CID 151505181
6-(2-butyloctoxy)hexanamide
CID 175423769

Frequently Asked Questions

What is the IUPAC name of 5-(3-isocyanatopropoxymethyl)undecane?
The IUPAC name of 5-(3-isocyanatopropoxymethyl)undecane (CID 88802607) is 5-(3-isocyanatopropoxymethyl)undecane.
What is the SMILES notation for 5-(3-isocyanatopropoxymethyl)undecane?
The canonical SMILES for 5-(3-isocyanatopropoxymethyl)undecane is CCCCCCC(CCCC)COCCCN=C=O.
What is the InChIKey of 5-(3-isocyanatopropoxymethyl)undecane?
The InChIKey is POIOMCZARMNPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-3-5-7-8-11-16(10-6-4-2)14-19-13-9-12-17-15-18/h16H,3-14H2,1-2H3.
What are the key properties of 5-(3-isocyanatopropoxymethyl)undecane?
5-(3-isocyanatopropoxymethyl)undecane has a molecular weight of 269.43 g/mol, XLogP of 4.51, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-isocyanatopropoxymethyl)undecane is sourced from PubChem (CID 88802607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).