bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol

C19H30N2O6 — CID 70532411

IUPACbis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol
SMILESCCC(O)O.N#CC1CCC(C(=O)O)CC1.N#CC1CCC(C(=O)O)CC1
InChIInChI=1S/2C8H11NO2.C3H8O2/c2*9-5-6-1-3-7(4-2-6)8(10)11;1-2-3(4)5/h2*6-7H,1-4H2,(H,10,11);3-5H,2H2,1H3
InChIKeyRXTGCEBOBPVTHJ-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.51
Rot. Bonds3

About bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol

bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol (PubChem CID 70532411) has the molecular formula C19H30N2O6 and a molecular weight of 382.46 g/mol. Its IUPAC name is bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol.

Molecular Properties

Compound Namebis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol
PubChem CID70532411
Molecular FormulaC19H30N2O6
Molecular Weight382.46 g/mol
Exact Mass382.21
IUPAC Namebis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol
SMILESCCC(O)O.N#CC1CCC(C(=O)O)CC1.N#CC1CCC(C(=O)O)CC1
InChIInChI=1S/2C8H11NO2.C3H8O2/c2*9-5-6-1-3-7(4-2-6)8(10)11;1-2-3(4)5/h2*6-7H,1-4H2,(H,10,11);3-5H,2H2,1H3
InChIKeyRXTGCEBOBPVTHJ-UHFFFAOYSA-N
XLogP2.51
TPSA162.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol?
The IUPAC name of bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol (CID 70532411) is bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol.
What is the SMILES notation for bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol?
The canonical SMILES for bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol is CCC(O)O.N#CC1CCC(C(=O)O)CC1.N#CC1CCC(C(=O)O)CC1.
What is the InChIKey of bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol?
The InChIKey is RXTGCEBOBPVTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11NO2.C3H8O2/c2*9-5-6-1-3-7(4-2-6)8(10)11;1-2-3(4)5/h2*6-7H,1-4H2,(H,10,11);3-5H,2H2,1H3.
What are the key properties of bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol?
bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol has a molecular weight of 382.46 g/mol, XLogP of 2.51, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol is sourced from PubChem (CID 70532411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).