cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid

C27H44N4O4 — CID 172699029

IUPACcyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid
SMILESC1CCC(CC2CCCCC2)CC1.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.N=C=O.N=C=O
InChIInChI=1S/C13H24.C12H18N2O2.2CHNO/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;2*2-1-3/h12-13H,1-11H2;10H,4-7H2,1-3H3;2*2H
InChIKeyCSCZEKXHKVLIMX-UHFFFAOYSA-N
MW488.67 g/mol
LogP6.58
Rot. Bonds5

About cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid

cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid (PubChem CID 172699029) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid.

Molecular Properties

Compound Namecyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid
PubChem CID172699029
Molecular FormulaC27H44N4O4
Molecular Weight488.67 g/mol
Exact Mass488.34
IUPAC Namecyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid
SMILESC1CCC(CC2CCCCC2)CC1.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.N=C=O.N=C=O
InChIInChI=1S/C13H24.C12H18N2O2.2CHNO/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;2*2-1-3/h12-13H,1-11H2;10H,4-7H2,1-3H3;2*2H
InChIKeyCSCZEKXHKVLIMX-UHFFFAOYSA-N
XLogP6.58
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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
acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160785283
1-isocyanato-4-[(4-isocyanato-3-methylcyclohexyl)methyl]-2-methylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 159034435
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
1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160941291
ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 87581632
1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 157422687
hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 170851602
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate
CID 160710181

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid?
The IUPAC name of cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid (CID 172699029) is cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid.
What is the SMILES notation for cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid?
The canonical SMILES for cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid is C1CCC(CC2CCCCC2)CC1.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.N=C=O.N=C=O.
What is the InChIKey of cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid?
The InChIKey is CSCZEKXHKVLIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24.C12H18N2O2.2CHNO/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;2*2-1-3/h12-13H,1-11H2;10H,4-7H2,1-3H3;2*2H.
What are the key properties of cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid?
cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid has a molecular weight of 488.67 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid is sourced from PubChem (CID 172699029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).