2,9-diisocyanato-2-methyldecane

C13H22N2O2 — CID 89251458

IUPAC2,9-diisocyanato-2-methyldecane
SMILESCC(CCCCCCC(C)(C)N=C=O)N=C=O
InChIInChI=1S/C13H22N2O2/c1-12(14-10-16)8-6-4-5-7-9-13(2,3)15-11-17/h12H,4-9H2,1-3H3
InChIKeyGJJBVNPBBFANCA-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.17
Rot. Bonds9

About 2,9-diisocyanato-2-methyldecane

2,9-diisocyanato-2-methyldecane (PubChem CID 89251458) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2,9-diisocyanato-2-methyldecane.

Molecular Properties

Compound Name2,9-diisocyanato-2-methyldecane
PubChem CID89251458
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2,9-diisocyanato-2-methyldecane
SMILESCC(CCCCCCC(C)(C)N=C=O)N=C=O
InChIInChI=1S/C13H22N2O2/c1-12(14-10-16)8-6-4-5-7-9-13(2,3)15-11-17/h12H,4-9H2,1-3H3
InChIKeyGJJBVNPBBFANCA-UHFFFAOYSA-N
XLogP3.17
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.17
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

(2S)-2-isocyanatooctane
CID 7018274
11-isocyanatododecanoic acid
CID 21452299
1-chloro-4-isocyanatopentane
CID 158579736
10-isocyanatoundecanoic acid;hydrochloride
CID 88827021
1,3-diisocyanatobutane
CID 22019922
1,5-diisocyanato-2,2-dimethylhexane
CID 141090156
1,1,1,7-tetraisocyanatododecane
CID 150641098
6,6-diisocyanatopentadecane
CID 141432192
1,1-diisocyanato-2,2,5-trimethylhexane
CID 87687882
2,8-diisocyanato-2,9-bis(6-methylheptyl)decanedioic acid
CID 88505774
1,6-diisocyanato-4,6-dimethylheptane
CID 54137762
1,8-diisocyanato-7,8-dimethylnonane
CID 89251457

Frequently Asked Questions

What is the IUPAC name of 2,9-diisocyanato-2-methyldecane?
The IUPAC name of 2,9-diisocyanato-2-methyldecane (CID 89251458) is 2,9-diisocyanato-2-methyldecane.
What is the SMILES notation for 2,9-diisocyanato-2-methyldecane?
The canonical SMILES for 2,9-diisocyanato-2-methyldecane is CC(CCCCCCC(C)(C)N=C=O)N=C=O.
What is the InChIKey of 2,9-diisocyanato-2-methyldecane?
The InChIKey is GJJBVNPBBFANCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-12(14-10-16)8-6-4-5-7-9-13(2,3)15-11-17/h12H,4-9H2,1-3H3.
What are the key properties of 2,9-diisocyanato-2-methyldecane?
2,9-diisocyanato-2-methyldecane has a molecular weight of 238.33 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diisocyanato-2-methyldecane is sourced from PubChem (CID 89251458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).