1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile

C14H23NO — CID 79129220

IUPAC1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile
SMILESCC(C)C1CCC(O)(C2(C#N)CCC2)CC1
InChIInChI=1S/C14H23NO/c1-11(2)12-4-8-14(16,9-5-12)13(10-15)6-3-7-13/h11-12,16H,3-9H2,1-2H3
InChIKeyUNELHHOFGGCYRQ-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.26
Rot. Bonds2

About 1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile

1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile (PubChem CID 79129220) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile
PubChem CID79129220
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile
SMILESCC(C)C1CCC(O)(C2(C#N)CCC2)CC1
InChIInChI=1S/C14H23NO/c1-11(2)12-4-8-14(16,9-5-12)13(10-15)6-3-7-13/h11-12,16H,3-9H2,1-2H3
InChIKeyUNELHHOFGGCYRQ-UHFFFAOYSA-N
XLogP3.26
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile (CID 79129220) is 1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile is CC(C)C1CCC(O)(C2(C#N)CCC2)CC1.
What is the InChIKey of 1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile?
The InChIKey is UNELHHOFGGCYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-11(2)12-4-8-14(16,9-5-12)13(10-15)6-3-7-13/h11-12,16H,3-9H2,1-2H3.
What are the key properties of 1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile?
1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile has a molecular weight of 221.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 79129220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).