3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile

C19H23NO — CID 18598588

IUPAC3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile
SMILESCCCCOc1ccc(C2CCC(C#CC#N)CC2)cc1
InChIInChI=1S/C19H23NO/c1-2-3-15-21-19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-4-14-20/h10-13,16-17H,2-3,6-9,15H2,1H3
InChIKeyQGIQJGOECWBEES-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.67
Rot. Bonds5

About 3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile

3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile (PubChem CID 18598588) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile
PubChem CID18598588
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile
SMILESCCCCOc1ccc(C2CCC(C#CC#N)CC2)cc1
InChIInChI=1S/C19H23NO/c1-2-3-15-21-19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-4-14-20/h10-13,16-17H,2-3,6-9,15H2,1H3
InChIKeyQGIQJGOECWBEES-UHFFFAOYSA-N
XLogP4.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-propoxyphenyl)cyclohexyl]prop-2-ynenitrile
CID 18598595
3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile
CID 18598592
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
2-fluoro-5-[2-[4-(4-propoxyphenyl)cyclohexyl]ethynyl]pyridine
CID 19765570
4-(4-butoxyphenyl)-1-propylpiperidine
CID 57387305
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
CID 19985066
1-cyclohexyl-4-heptoxybenzene
CID 56628106
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile?
The IUPAC name of 3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile (CID 18598588) is 3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile.
What is the SMILES notation for 3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile?
The canonical SMILES for 3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile is CCCCOc1ccc(C2CCC(C#CC#N)CC2)cc1.
What is the InChIKey of 3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile?
The InChIKey is QGIQJGOECWBEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-2-3-15-21-19-12-10-18(11-13-19)17-8-6-16(7-9-17)5-4-14-20/h10-13,16-17H,2-3,6-9,15H2,1H3.
What are the key properties of 3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile?
3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile has a molecular weight of 281.40 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-butoxyphenyl)cyclohexyl]prop-2-ynenitrile is sourced from PubChem (CID 18598588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).