2,2,6-triisocyanato-3-propylhexanoic acid

C12H15N3O5 — CID 87730904

IUPAC2,2,6-triisocyanato-3-propylhexanoic acid
SMILESCCCC(CCCN=C=O)C(N=C=O)(N=C=O)C(=O)O
InChIInChI=1S/C12H15N3O5/c1-2-4-10(5-3-6-13-7-16)12(11(19)20,14-8-17)15-9-18/h10H,2-6H2,1H3,(H,19,20)
InChIKeyDULYHJUOZHDTIQ-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.97
Rot. Bonds10

About 2,2,6-triisocyanato-3-propylhexanoic acid

2,2,6-triisocyanato-3-propylhexanoic acid (PubChem CID 87730904) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2,2,6-triisocyanato-3-propylhexanoic acid.

Molecular Properties

Compound Name2,2,6-triisocyanato-3-propylhexanoic acid
PubChem CID87730904
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2,2,6-triisocyanato-3-propylhexanoic acid
SMILESCCCC(CCCN=C=O)C(N=C=O)(N=C=O)C(=O)O
InChIInChI=1S/C12H15N3O5/c1-2-4-10(5-3-6-13-7-16)12(11(19)20,14-8-17)15-9-18/h10H,2-6H2,1H3,(H,19,20)
InChIKeyDULYHJUOZHDTIQ-UHFFFAOYSA-N
XLogP0.97
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 2,2,6-triisocyanato-3-propylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-diethyl-1,6-diisocyanatooctane
CID 23454384
2-butyl-2,6-diisocyanatohexanoic acid
CID 88773929
1-isocyanato-4-(isocyanatomethyl)heptane
CID 141070671
1,1-difluoro-4-isocyanatobutane
CID 84762409
1-isocyanato-4-methylpentane
CID 12705326
1,6-diisocyanato-4,6-dimethylheptane
CID 54137762
5-butyl-1,5-diisocyanatononane
CID 87324424
1-isocyanatodotriacontane
CID 87857577
2,2-di(heptan-4-yl)propanedioic acid
CID 91100527
ethyl 2,6-diisocyanatohexanoate
CID 10013919
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
10-ethyl-1,20-diisocyanato-11-propylicosane
CID 57192790

Frequently Asked Questions

What is the IUPAC name of 2,2,6-triisocyanato-3-propylhexanoic acid?
The IUPAC name of 2,2,6-triisocyanato-3-propylhexanoic acid (CID 87730904) is 2,2,6-triisocyanato-3-propylhexanoic acid.
What is the SMILES notation for 2,2,6-triisocyanato-3-propylhexanoic acid?
The canonical SMILES for 2,2,6-triisocyanato-3-propylhexanoic acid is CCCC(CCCN=C=O)C(N=C=O)(N=C=O)C(=O)O.
What is the InChIKey of 2,2,6-triisocyanato-3-propylhexanoic acid?
The InChIKey is DULYHJUOZHDTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-2-4-10(5-3-6-13-7-16)12(11(19)20,14-8-17)15-9-18/h10H,2-6H2,1H3,(H,19,20).
What are the key properties of 2,2,6-triisocyanato-3-propylhexanoic acid?
2,2,6-triisocyanato-3-propylhexanoic acid has a molecular weight of 281.27 g/mol, XLogP of 0.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-triisocyanato-3-propylhexanoic acid is sourced from PubChem (CID 87730904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).