tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate

C22H31N3O9 — CID 139970123

IUPACtris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate
SMILESCC(CCC(CCCCCC(=O)OCCN=C=O)C(=O)OCCN=C=O)C(=O)OCCN=C=O
InChIInChI=1S/C22H31N3O9/c1-18(21(30)33-13-10-24-16-27)7-8-19(22(31)34-14-11-25-17-28)5-3-2-4-6-20(29)32-12-9-23-15-26/h18-19H,2-14H2,1H3
InChIKeyLOIIIOMNILLXLJ-UHFFFAOYSA-N
MW481.50 g/mol
LogP1.61
Rot. Bonds20

About tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate

tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate (PubChem CID 139970123) has the molecular formula C22H31N3O9 and a molecular weight of 481.50 g/mol. Its IUPAC name is tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate.

Molecular Properties

Compound Nametris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate
PubChem CID139970123
Molecular FormulaC22H31N3O9
Molecular Weight481.50 g/mol
Exact Mass481.21
IUPAC Nametris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate
SMILESCC(CCC(CCCCCC(=O)OCCN=C=O)C(=O)OCCN=C=O)C(=O)OCCN=C=O
InChIInChI=1S/C22H31N3O9/c1-18(21(30)33-13-10-24-16-27)7-8-19(22(31)34-14-11-25-17-28)5-3-2-4-6-20(29)32-12-9-23-15-26/h18-19H,2-14H2,1H3
InChIKeyLOIIIOMNILLXLJ-UHFFFAOYSA-N
XLogP1.61
TPSA167.19 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

dipropyl 2-methylnonadecanedioate
CID 87117372
dipropyl 2-methylpentadecanedioate
CID 87116144
dipropyl 2-methyloctadecanedioate
CID 87117786
dibutyl 2-methyldodecanedioate
CID 87116818
dibutyl 2-octyldecanedioate
CID 126512555
bis(6-methylheptyl) 2-methyldodecanedioate
CID 87116058
bis(4-methylpentyl) 2-methylheptadecanedioate
CID 87117266
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
bis(4-methylpentyl) 2-ethylnonadecanedioate
CID 87117275

Frequently Asked Questions

What is the IUPAC name of tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate?
The IUPAC name of tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate (CID 139970123) is tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate.
What is the SMILES notation for tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate?
The canonical SMILES for tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate is CC(CCC(CCCCCC(=O)OCCN=C=O)C(=O)OCCN=C=O)C(=O)OCCN=C=O.
What is the InChIKey of tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate?
The InChIKey is LOIIIOMNILLXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O9/c1-18(21(30)33-13-10-24-16-27)7-8-19(22(31)34-14-11-25-17-28)5-3-2-4-6-20(29)32-12-9-23-15-26/h18-19H,2-14H2,1H3.
What are the key properties of tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate?
tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate has a molecular weight of 481.50 g/mol, XLogP of 1.61, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate is sourced from PubChem (CID 139970123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).