1,7-diisocyanato-3,7-dimethyloctane

C12H20N2O2 — CID 14008171

IUPAC1,7-diisocyanato-3,7-dimethyloctane
SMILESCC(CCCC(C)(C)N=C=O)CCN=C=O
InChIInChI=1S/C12H20N2O2/c1-11(6-8-13-9-15)5-4-7-12(2,3)14-10-16/h11H,4-8H2,1-3H3
InChIKeyNODVXIDWDAUDNH-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.63
Rot. Bonds8

About 1,7-diisocyanato-3,7-dimethyloctane

1,7-diisocyanato-3,7-dimethyloctane (PubChem CID 14008171) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1,7-diisocyanato-3,7-dimethyloctane.

Molecular Properties

Compound Name1,7-diisocyanato-3,7-dimethyloctane
PubChem CID14008171
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1,7-diisocyanato-3,7-dimethyloctane
SMILESCC(CCCC(C)(C)N=C=O)CCN=C=O
InChIInChI=1S/C12H20N2O2/c1-11(6-8-13-9-15)5-4-7-12(2,3)14-10-16/h11H,4-8H2,1-3H3
InChIKeyNODVXIDWDAUDNH-UHFFFAOYSA-N
XLogP2.63
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-diisocyanato-3,7-dimethyloctane?
The IUPAC name of 1,7-diisocyanato-3,7-dimethyloctane (CID 14008171) is 1,7-diisocyanato-3,7-dimethyloctane.
What is the SMILES notation for 1,7-diisocyanato-3,7-dimethyloctane?
The canonical SMILES for 1,7-diisocyanato-3,7-dimethyloctane is CC(CCCC(C)(C)N=C=O)CCN=C=O.
What is the InChIKey of 1,7-diisocyanato-3,7-dimethyloctane?
The InChIKey is NODVXIDWDAUDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-11(6-8-13-9-15)5-4-7-12(2,3)14-10-16/h11H,4-8H2,1-3H3.
What are the key properties of 1,7-diisocyanato-3,7-dimethyloctane?
1,7-diisocyanato-3,7-dimethyloctane has a molecular weight of 224.30 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diisocyanato-3,7-dimethyloctane is sourced from PubChem (CID 14008171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).