1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane

C21H38N4O4 — CID 173127565

IUPAC1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane
SMILESCC(CN=C=O)CC(C)(C)CCN=C=O.CCCCCCCC.N=C=O.N=C=O
InChIInChI=1S/C11H18N2O2.C8H18.2CHNO/c1-10(7-13-9-15)6-11(2,3)4-5-12-8-14;1-3-5-7-8-6-4-2;2*2-1-3/h10H,4-7H2,1-3H3;3-8H2,1-2H3;2*2H
InChIKeyUKKRBNITZJHEQQ-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.27
Rot. Bonds12

About 1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane

1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane (PubChem CID 173127565) has the molecular formula C21H38N4O4 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane.

Molecular Properties

Compound Name1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane
PubChem CID173127565
Molecular FormulaC21H38N4O4
Molecular Weight410.56 g/mol
Exact Mass410.29
IUPAC Name1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane
SMILESCC(CN=C=O)CC(C)(C)CCN=C=O.CCCCCCCC.N=C=O.N=C=O
InChIInChI=1S/C11H18N2O2.C8H18.2CHNO/c1-10(7-13-9-15)6-11(2,3)4-5-12-8-14;1-3-5-7-8-6-4-2;2*2-1-3/h10H,4-7H2,1-3H3;3-8H2,1-2H3;2*2H
InChIKeyUKKRBNITZJHEQQ-UHFFFAOYSA-N
XLogP5.27
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane
CID 173388637
1-isocyanatopentane;isocyanic acid
CID 88728305
1-isocyanatodotriacontane
CID 87857577
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
4,6,6-trimethyldodecane
CID 123621829
4-(isocyanatomethyl)octane;isocyanic acid
CID 172743047
pentane;7,7,9-trimethylpentadecane
CID 161309819
4,4-dimethyldodecan-2-amine
CID 64715723
6,6,8-trimethyltridecane
CID 123736183
icosane;isocyanic acid
CID 87494642
hexadecane;isocyanic acid
CID 159966047
heptane;isocyanic acid
CID 87075966

Frequently Asked Questions

What is the IUPAC name of 1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane?
The IUPAC name of 1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane (CID 173127565) is 1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane.
What is the SMILES notation for 1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane?
The canonical SMILES for 1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane is CC(CN=C=O)CC(C)(C)CCN=C=O.CCCCCCCC.N=C=O.N=C=O.
What is the InChIKey of 1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane?
The InChIKey is UKKRBNITZJHEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2.C8H18.2CHNO/c1-10(7-13-9-15)6-11(2,3)4-5-12-8-14;1-3-5-7-8-6-4-2;2*2-1-3/h10H,4-7H2,1-3H3;3-8H2,1-2H3;2*2H.
What are the key properties of 1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane?
1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane has a molecular weight of 410.56 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane is sourced from PubChem (CID 173127565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).