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

C14H22N2O4 — CID 160785283

IUPACacetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC(=O)O.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C12H18N2O2.C2H4O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-2(3)4/h10H,4-7H2,1-3H3;1H3,(H,3,4)
InChIKeySBCUGEFDLNQFPS-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.33
Rot. Bonds3

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

acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (PubChem CID 160785283) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound Nameacetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
PubChem CID160785283
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nameacetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC(=O)O.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C12H18N2O2.C2H4O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-2(3)4/h10H,4-7H2,1-3H3;1H3,(H,3,4)
InChIKeySBCUGEFDLNQFPS-UHFFFAOYSA-N
XLogP2.33
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160664763
ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 87581632
N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 174707483
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate
CID 160710181
1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 162172381
hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 170851602
1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160941291
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
cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid
CID 172699029

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The IUPAC name of acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CID 160785283) is acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
What is the SMILES notation for acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The canonical SMILES for acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is CC(=O)O.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.
What is the InChIKey of acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The InChIKey is SBCUGEFDLNQFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C2H4O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-2(3)4/h10H,4-7H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane has a molecular weight of 282.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 160785283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).