4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile

C21H35NO — CID 56627723

IUPAC4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile
SMILESCCC=CCOCC1CCC(CCC2CCC(C#N)CC2)CC1
InChIInChI=1S/C21H35NO/c1-2-3-4-15-23-17-21-13-9-19(10-14-21)6-5-18-7-11-20(16-22)12-8-18/h3-4,18-21H,2,5-15,17H2,1H3
InChIKeyRZYQMYPQBWYMSI-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.89
Rot. Bonds8

About 4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile

4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile (PubChem CID 56627723) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile
PubChem CID56627723
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile
SMILESCCC=CCOCC1CCC(CCC2CCC(C#N)CC2)CC1
InChIInChI=1S/C21H35NO/c1-2-3-4-15-23-17-21-13-9-19(10-14-21)6-5-18-7-11-20(16-22)12-8-18/h3-4,18-21H,2,5-15,17H2,1H3
InChIKeyRZYQMYPQBWYMSI-UHFFFAOYSA-N
XLogP5.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile (CID 56627723) is 4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile is CCC=CCOCC1CCC(CCC2CCC(C#N)CC2)CC1.
What is the InChIKey of 4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
The InChIKey is RZYQMYPQBWYMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO/c1-2-3-4-15-23-17-21-13-9-19(10-14-21)6-5-18-7-11-20(16-22)12-8-18/h3-4,18-21H,2,5-15,17H2,1H3.
What are the key properties of 4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile?
4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile has a molecular weight of 317.52 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(pent-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 56627723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).