2-ethyl-2,6-diisocyanatohexanoic acid

C10H14N2O4 — CID 23048630

IUPAC2-ethyl-2,6-diisocyanatohexanoic acid
SMILESCCC(CCCCN=C=O)(N=C=O)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-2-10(9(15)16,12-8-14)5-3-4-6-11-7-13/h2-6H2,1H3,(H,15,16)
InChIKeyNDOMPQUIFWLKSC-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.06
Rot. Bonds8

About 2-ethyl-2,6-diisocyanatohexanoic acid

2-ethyl-2,6-diisocyanatohexanoic acid (PubChem CID 23048630) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-ethyl-2,6-diisocyanatohexanoic acid.

Molecular Properties

Compound Name2-ethyl-2,6-diisocyanatohexanoic acid
PubChem CID23048630
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-ethyl-2,6-diisocyanatohexanoic acid
SMILESCCC(CCCCN=C=O)(N=C=O)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-2-10(9(15)16,12-8-14)5-3-4-6-11-7-13/h2-6H2,1H3,(H,15,16)
InChIKeyNDOMPQUIFWLKSC-UHFFFAOYSA-N
XLogP1.06
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-2,6-diisocyanatohexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,6-diisocyanatohexanoic acid?
The IUPAC name of 2-ethyl-2,6-diisocyanatohexanoic acid (CID 23048630) is 2-ethyl-2,6-diisocyanatohexanoic acid.
What is the SMILES notation for 2-ethyl-2,6-diisocyanatohexanoic acid?
The canonical SMILES for 2-ethyl-2,6-diisocyanatohexanoic acid is CCC(CCCCN=C=O)(N=C=O)C(=O)O.
What is the InChIKey of 2-ethyl-2,6-diisocyanatohexanoic acid?
The InChIKey is NDOMPQUIFWLKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-10(9(15)16,12-8-14)5-3-4-6-11-7-13/h2-6H2,1H3,(H,15,16).
What are the key properties of 2-ethyl-2,6-diisocyanatohexanoic acid?
2-ethyl-2,6-diisocyanatohexanoic acid has a molecular weight of 226.23 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,6-diisocyanatohexanoic acid is sourced from PubChem (CID 23048630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).