bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one

C33H50N4O5 — CID 159322114

IUPACbis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/2C12H18N2O2.C9H14O/c2*1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-7-4-8(10)6-9(2,3)5-7/h2*10H,4-7H2,1-3H3;4H,5-6H2,1-3H3
InChIKeyLDWYGXBMNNNIBD-UHFFFAOYSA-N
MW582.79 g/mol
LogP6.81
Rot. Bonds6

About bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one

bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 159322114) has the molecular formula C33H50N4O5 and a molecular weight of 582.79 g/mol. Its IUPAC name is bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Namebis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID159322114
Molecular FormulaC33H50N4O5
Molecular Weight582.79 g/mol
Exact Mass582.38
IUPAC Namebis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/2C12H18N2O2.C9H14O/c2*1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-7-4-8(10)6-9(2,3)5-7/h2*10H,4-7H2,1-3H3;4H,5-6H2,1-3H3
InChIKeyLDWYGXBMNNNIBD-UHFFFAOYSA-N
XLogP6.81
TPSA134.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one (CID 159322114) is bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one is CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is LDWYGXBMNNNIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N2O2.C9H14O/c2*1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-7-4-8(10)6-9(2,3)5-7/h2*10H,4-7H2,1-3H3;4H,5-6H2,1-3H3.
What are the key properties of bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one?
bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 582.79 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 159322114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).