4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile

C18H23NO2 — CID 79123776

IUPAC4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile
SMILESCC(O)(c1ccc2c(c1)CCCC2)C1(C#N)CCOCC1
InChIInChI=1S/C18H23NO2/c1-17(20,18(13-19)8-10-21-11-9-18)16-7-6-14-4-2-3-5-15(14)12-16/h6-7,12,20H,2-5,8-11H2,1H3
InChIKeyOZLVHOVLRRZODK-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.09
Rot. Bonds2

About 4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile

4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile (PubChem CID 79123776) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile
PubChem CID79123776
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile
SMILESCC(O)(c1ccc2c(c1)CCCC2)C1(C#N)CCOCC1
InChIInChI=1S/C18H23NO2/c1-17(20,18(13-19)8-10-21-11-9-18)16-7-6-14-4-2-3-5-15(14)12-16/h6-7,12,20H,2-5,8-11H2,1H3
InChIKeyOZLVHOVLRRZODK-UHFFFAOYSA-N
XLogP3.09
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile (CID 79123776) is 4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile is CC(O)(c1ccc2c(c1)CCCC2)C1(C#N)CCOCC1.
What is the InChIKey of 4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile?
The InChIKey is OZLVHOVLRRZODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-17(20,18(13-19)8-10-21-11-9-18)16-7-6-14-4-2-3-5-15(14)12-16/h6-7,12,20H,2-5,8-11H2,1H3.
What are the key properties of 4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile?
4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile has a molecular weight of 285.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile is sourced from PubChem (CID 79123776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).