(4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate

C14H21NO3 — CID 90054944

IUPAC(4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate
SMILESN#CC1CCC(OC(=O)C2CCC(O)CC2)CC1
InChIInChI=1S/C14H21NO3/c15-9-10-1-7-13(8-2-10)18-14(17)11-3-5-12(16)6-4-11/h10-13,16H,1-8H2
InChIKeyFNXWAKQOPIGQHR-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.16
Rot. Bonds2

About (4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate

(4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate (PubChem CID 90054944) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate
PubChem CID90054944
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate
SMILESN#CC1CCC(OC(=O)C2CCC(O)CC2)CC1
InChIInChI=1S/C14H21NO3/c15-9-10-1-7-13(8-2-10)18-14(17)11-3-5-12(16)6-4-11/h10-13,16H,1-8H2
InChIKeyFNXWAKQOPIGQHR-UHFFFAOYSA-N
XLogP2.16
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of (4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate (CID 90054944) is (4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for (4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate is N#CC1CCC(OC(=O)C2CCC(O)CC2)CC1.
What is the InChIKey of (4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
The InChIKey is FNXWAKQOPIGQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c15-9-10-1-7-13(8-2-10)18-14(17)11-3-5-12(16)6-4-11/h10-13,16H,1-8H2.
What are the key properties of (4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
(4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanocyclohexyl) 4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 90054944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).