1,10-diisocyanatodecane;1,12-diisocyanatododecane

C26H44N4O4 — CID 126503786

IUPAC1,10-diisocyanatodecane;1,12-diisocyanatododecane
SMILESO=C=NCCCCCCCCCCCCN=C=O.O=C=NCCCCCCCCCCN=C=O
InChIInChI=1S/C14H24N2O2.C12H20N2O2/c17-13-15-11-9-7-5-3-1-2-4-6-8-10-12-16-14-18;15-11-13-9-7-5-3-1-2-4-6-8-10-14-12-16/h1-12H2;1-10H2
InChIKeyIAKPMXLSLQNQLV-UHFFFAOYSA-N
MW476.66 g/mol
LogP6.34
Rot. Bonds24

About 1,10-diisocyanatodecane;1,12-diisocyanatododecane

1,10-diisocyanatodecane;1,12-diisocyanatododecane (PubChem CID 126503786) has the molecular formula C26H44N4O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is 1,10-diisocyanatodecane;1,12-diisocyanatododecane.

Molecular Properties

Compound Name1,10-diisocyanatodecane;1,12-diisocyanatododecane
PubChem CID126503786
Molecular FormulaC26H44N4O4
Molecular Weight476.66 g/mol
Exact Mass476.34
IUPAC Name1,10-diisocyanatodecane;1,12-diisocyanatododecane
SMILESO=C=NCCCCCCCCCCCCN=C=O.O=C=NCCCCCCCCCCN=C=O
InChIInChI=1S/C14H24N2O2.C12H20N2O2/c17-13-15-11-9-7-5-3-1-2-4-6-8-10-12-16-14-18;15-11-13-9-7-5-3-1-2-4-6-8-10-14-12-16/h1-12H2;1-10H2
InChIKeyIAKPMXLSLQNQLV-UHFFFAOYSA-N
XLogP6.34
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.34
H-Bond Donors ≤ 50
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'}

Analyze 1,10-diisocyanatodecane;1,12-diisocyanatododecane 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

1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
27-isocyanatoheptacosane-1-thiol
CID 87683899
1-fluoro-6-isocyanatohexane
CID 83854345
13-isocyanatotridecan-1-ol
CID 87683685
1-chloro-9-isocyanatononane
CID 154333872
1-chloro-7-isocyanatoheptane
CID 19019022
1-fluoro-14-isocyanatotetradecane
CID 171060665
14-isocyanatotetradecan-1-ol
CID 87683620
1-isocyanatodotriacontane
CID 87857577
9-isocyanatononan-1-ol
CID 87686288
1-fluoro-12-isocyanatododecane
CID 171060670

Frequently Asked Questions

What is the IUPAC name of 1,10-diisocyanatodecane;1,12-diisocyanatododecane?
The IUPAC name of 1,10-diisocyanatodecane;1,12-diisocyanatododecane (CID 126503786) is 1,10-diisocyanatodecane;1,12-diisocyanatododecane.
What is the SMILES notation for 1,10-diisocyanatodecane;1,12-diisocyanatododecane?
The canonical SMILES for 1,10-diisocyanatodecane;1,12-diisocyanatododecane is O=C=NCCCCCCCCCCCCN=C=O.O=C=NCCCCCCCCCCN=C=O.
What is the InChIKey of 1,10-diisocyanatodecane;1,12-diisocyanatododecane?
The InChIKey is IAKPMXLSLQNQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2.C12H20N2O2/c17-13-15-11-9-7-5-3-1-2-4-6-8-10-12-16-14-18;15-11-13-9-7-5-3-1-2-4-6-8-10-14-12-16/h1-12H2;1-10H2.
What are the key properties of 1,10-diisocyanatodecane;1,12-diisocyanatododecane?
1,10-diisocyanatodecane;1,12-diisocyanatododecane has a molecular weight of 476.66 g/mol, XLogP of 6.34, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-diisocyanatodecane;1,12-diisocyanatododecane is sourced from PubChem (CID 126503786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).