(5R)-1,6-diisocyanato-5,6-dimethylheptane

C11H18N2O2 — CID 98466871

IUPAC(5R)-1,6-diisocyanato-5,6-dimethylheptane
SMILESC[C@H](CCCCN=C=O)C(C)(C)N=C=O
InChIInChI=1S/C11H18N2O2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14/h10H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyVZXPHDGHQXLXJC-SNVBAGLBSA-N
MW210.28 g/mol
LogP2.24
Rot. Bonds7

About (5R)-1,6-diisocyanato-5,6-dimethylheptane

(5R)-1,6-diisocyanato-5,6-dimethylheptane (PubChem CID 98466871) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (5R)-1,6-diisocyanato-5,6-dimethylheptane.

Molecular Properties

Compound Name(5R)-1,6-diisocyanato-5,6-dimethylheptane
PubChem CID98466871
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(5R)-1,6-diisocyanato-5,6-dimethylheptane
SMILESC[C@H](CCCCN=C=O)C(C)(C)N=C=O
InChIInChI=1S/C11H18N2O2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14/h10H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyVZXPHDGHQXLXJC-SNVBAGLBSA-N
XLogP2.24
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.24
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

1,6-diisocyanato-5,6-dimethylheptane
CID 3033881
1,8-diisocyanato-7,8-dimethylnonane
CID 89251457
1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate
CID 160652250
1-isocyanato-23-methyltetracosane
CID 140840712
1,6-diisocyanato-4,6-dimethylheptane
CID 54137762
5,6-diethyl-1,6-diisocyanatooctane
CID 23454384
1-isocyanato-4-methylpentane
CID 12705326
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1-isocyanato-10-prop-1-enoxyundecane
CID 151949072
1,1,5-triisocyanatopentane
CID 134346461

Frequently Asked Questions

What is the IUPAC name of (5R)-1,6-diisocyanato-5,6-dimethylheptane?
The IUPAC name of (5R)-1,6-diisocyanato-5,6-dimethylheptane (CID 98466871) is (5R)-1,6-diisocyanato-5,6-dimethylheptane.
What is the SMILES notation for (5R)-1,6-diisocyanato-5,6-dimethylheptane?
The canonical SMILES for (5R)-1,6-diisocyanato-5,6-dimethylheptane is C[C@H](CCCCN=C=O)C(C)(C)N=C=O.
What is the InChIKey of (5R)-1,6-diisocyanato-5,6-dimethylheptane?
The InChIKey is VZXPHDGHQXLXJC-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14/h10H,4-7H2,1-3H3/t10-/m1/s1.
What are the key properties of (5R)-1,6-diisocyanato-5,6-dimethylheptane?
(5R)-1,6-diisocyanato-5,6-dimethylheptane has a molecular weight of 210.28 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1,6-diisocyanato-5,6-dimethylheptane is sourced from PubChem (CID 98466871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).