2-hexoxy-4-phenylcyclohexane-1-carbonitrile

C19H27NO — CID 43292764

IUPAC2-hexoxy-4-phenylcyclohexane-1-carbonitrile
SMILESCCCCCCOC1CC(c2ccccc2)CCC1C#N
InChIInChI=1S/C19H27NO/c1-2-3-4-8-13-21-19-14-17(11-12-18(19)15-20)16-9-6-5-7-10-16/h5-7,9-10,17-19H,2-4,8,11-14H2,1H3
InChIKeyRQEVLBALUCPCCR-UHFFFAOYSA-N
MW285.43 g/mol
LogP5.06
Rot. Bonds7

About 2-hexoxy-4-phenylcyclohexane-1-carbonitrile

2-hexoxy-4-phenylcyclohexane-1-carbonitrile (PubChem CID 43292764) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-hexoxy-4-phenylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-hexoxy-4-phenylcyclohexane-1-carbonitrile
PubChem CID43292764
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name2-hexoxy-4-phenylcyclohexane-1-carbonitrile
SMILESCCCCCCOC1CC(c2ccccc2)CCC1C#N
InChIInChI=1S/C19H27NO/c1-2-3-4-8-13-21-19-14-17(11-12-18(19)15-20)16-9-6-5-7-10-16/h5-7,9-10,17-19H,2-4,8,11-14H2,1H3
InChIKeyRQEVLBALUCPCCR-UHFFFAOYSA-N
XLogP5.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-4-phenylcyclohexane-1-carbonitrile?
The IUPAC name of 2-hexoxy-4-phenylcyclohexane-1-carbonitrile (CID 43292764) is 2-hexoxy-4-phenylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-hexoxy-4-phenylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-hexoxy-4-phenylcyclohexane-1-carbonitrile is CCCCCCOC1CC(c2ccccc2)CCC1C#N.
What is the InChIKey of 2-hexoxy-4-phenylcyclohexane-1-carbonitrile?
The InChIKey is RQEVLBALUCPCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-2-3-4-8-13-21-19-14-17(11-12-18(19)15-20)16-9-6-5-7-10-16/h5-7,9-10,17-19H,2-4,8,11-14H2,1H3.
What are the key properties of 2-hexoxy-4-phenylcyclohexane-1-carbonitrile?
2-hexoxy-4-phenylcyclohexane-1-carbonitrile has a molecular weight of 285.43 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-4-phenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43292764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).