4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile

C19H27NO — CID 22755298

IUPAC4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile
SMILESCCCC(C)COc1ccc(C2CCC(C#N)CC2)cc1
InChIInChI=1S/C19H27NO/c1-3-4-15(2)14-21-19-11-9-18(10-12-19)17-7-5-16(13-20)6-8-17/h9-12,15-17H,3-8,14H2,1-2H3
InChIKeyBMSSGAQRYSXDBV-UHFFFAOYSA-N
MW285.43 g/mol
LogP5.30
Rot. Bonds6

About 4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile

4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile (PubChem CID 22755298) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile
PubChem CID22755298
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile
SMILESCCCC(C)COc1ccc(C2CCC(C#N)CC2)cc1
InChIInChI=1S/C19H27NO/c1-3-4-15(2)14-21-19-11-9-18(10-12-19)17-7-5-16(13-20)6-8-17/h9-12,15-17H,3-8,14H2,1-2H3
InChIKeyBMSSGAQRYSXDBV-UHFFFAOYSA-N
XLogP5.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.43
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile (CID 22755298) is 4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile is CCCC(C)COc1ccc(C2CCC(C#N)CC2)cc1.
What is the InChIKey of 4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile?
The InChIKey is BMSSGAQRYSXDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-3-4-15(2)14-21-19-11-9-18(10-12-19)17-7-5-16(13-20)6-8-17/h9-12,15-17H,3-8,14H2,1-2H3.
What are the key properties of 4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile?
4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile has a molecular weight of 285.43 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 22755298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).