1,9-diisocyanato-7,8,10-trimethylundecane

C16H28N2O2 — CID 175032779

IUPAC1,9-diisocyanato-7,8,10-trimethylundecane
SMILESCC(C)C(N=C=O)C(C)C(C)CCCCCCN=C=O
InChIInChI=1S/C16H28N2O2/c1-13(2)16(18-12-20)15(4)14(3)9-7-5-6-8-10-17-11-19/h13-16H,5-10H2,1-4H3
InChIKeyUCELGPVFAZKAPG-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.91
Rot. Bonds11

About 1,9-diisocyanato-7,8,10-trimethylundecane

1,9-diisocyanato-7,8,10-trimethylundecane (PubChem CID 175032779) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1,9-diisocyanato-7,8,10-trimethylundecane.

Molecular Properties

Compound Name1,9-diisocyanato-7,8,10-trimethylundecane
PubChem CID175032779
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1,9-diisocyanato-7,8,10-trimethylundecane
SMILESCC(C)C(N=C=O)C(C)C(C)CCCCCCN=C=O
InChIInChI=1S/C16H28N2O2/c1-13(2)16(18-12-20)15(4)14(3)9-7-5-6-8-10-17-11-19/h13-16H,5-10H2,1-4H3
InChIKeyUCELGPVFAZKAPG-UHFFFAOYSA-N
XLogP3.91
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-isocyanato-23-methyltetracosane
CID 140840712
1,1,5-triisocyanatopentane
CID 134346461
1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane
CID 175031449
(7S)-1,7-diisocyanatoundecane
CID 89383286
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane
CID 57263337
10-ethyl-1,20-diisocyanato-11-propylicosane
CID 57192790
1-isocyanato-4-methylpentane
CID 12705326
(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
CID 98048489
1,8-diisocyanato-7,8-dimethylnonane
CID 89251457

Frequently Asked Questions

What is the IUPAC name of 1,9-diisocyanato-7,8,10-trimethylundecane?
The IUPAC name of 1,9-diisocyanato-7,8,10-trimethylundecane (CID 175032779) is 1,9-diisocyanato-7,8,10-trimethylundecane.
What is the SMILES notation for 1,9-diisocyanato-7,8,10-trimethylundecane?
The canonical SMILES for 1,9-diisocyanato-7,8,10-trimethylundecane is CC(C)C(N=C=O)C(C)C(C)CCCCCCN=C=O.
What is the InChIKey of 1,9-diisocyanato-7,8,10-trimethylundecane?
The InChIKey is UCELGPVFAZKAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-13(2)16(18-12-20)15(4)14(3)9-7-5-6-8-10-17-11-19/h13-16H,5-10H2,1-4H3.
What are the key properties of 1,9-diisocyanato-7,8,10-trimethylundecane?
1,9-diisocyanato-7,8,10-trimethylundecane has a molecular weight of 280.41 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-diisocyanato-7,8,10-trimethylundecane is sourced from PubChem (CID 175032779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).