4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile

C18H27NO2 — CID 79125490

IUPAC4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
SMILESCCc1ccc(C(O)C2(C#N)CCC(C(C)(C)C)CC2)o1
InChIInChI=1S/C18H27NO2/c1-5-14-6-7-15(21-14)16(20)18(12-19)10-8-13(9-11-18)17(2,3)4/h6-7,13,16,20H,5,8-11H2,1-4H3
InChIKeyPSVXZUVOXRPZTH-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.62
Rot. Bonds3

About 4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile

4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile (PubChem CID 79125490) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
PubChem CID79125490
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
SMILESCCc1ccc(C(O)C2(C#N)CCC(C(C)(C)C)CC2)o1
InChIInChI=1S/C18H27NO2/c1-5-14-6-7-15(21-14)16(20)18(12-19)10-8-13(9-11-18)17(2,3)4/h6-7,13,16,20H,5,8-11H2,1-4H3
InChIKeyPSVXZUVOXRPZTH-UHFFFAOYSA-N
XLogP4.62
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile (CID 79125490) is 4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile is CCc1ccc(C(O)C2(C#N)CCC(C(C)(C)C)CC2)o1.
What is the InChIKey of 4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The InChIKey is PSVXZUVOXRPZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-14-6-7-15(21-14)16(20)18(12-19)10-8-13(9-11-18)17(2,3)4/h6-7,13,16,20H,5,8-11H2,1-4H3.
What are the key properties of 4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile?
4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile has a molecular weight of 289.42 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79125490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).