hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

C18H32N2O4 — CID 170851602

IUPAChexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCCCCC(O)O
InChIInChI=1S/C12H18N2O2.C6H14O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-2-3-4-5-6(7)8/h10H,4-7H2,1-3H3;6-8H,2-5H2,1H3
InChIKeyWSUZINFGUHIXDR-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.12
Rot. Bonds7

About hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (PubChem CID 170851602) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound Namehexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
PubChem CID170851602
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Namehexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCCCCC(O)O
InChIInChI=1S/C12H18N2O2.C6H14O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-2-3-4-5-6(7)8/h10H,4-7H2,1-3H3;6-8H,2-5H2,1H3
InChIKeyWSUZINFGUHIXDR-UHFFFAOYSA-N
XLogP3.12
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate
CID 156767623
ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 88640831
N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 174707483
carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160664763
1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 162172381
cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid
CID 172699029
anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 174907101
[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 118221487
1-isocyanato-4-[(4-isocyanato-3-methylcyclohexyl)methyl]-2-methylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 159034435
2-butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 21156064
[1-oxo-1-(3-trimethoxysilylpropylamino)dodecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 140673206
1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
CID 139372419

Frequently Asked Questions

What is the IUPAC name of hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The IUPAC name of hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CID 170851602) is hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
What is the SMILES notation for hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The canonical SMILES for hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCCCCC(O)O.
What is the InChIKey of hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The InChIKey is WSUZINFGUHIXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C6H14O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-2-3-4-5-6(7)8/h10H,4-7H2,1-3H3;6-8H,2-5H2,1H3.
What are the key properties of hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane has a molecular weight of 340.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 170851602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).