1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene

C19H26 — CID 57126613

IUPAC1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene
SMILESC#Cc1ccc(CCC2(CCC)CCCCC2)cc1
InChIInChI=1S/C19H26/c1-3-13-19(14-6-5-7-15-19)16-12-18-10-8-17(4-2)9-11-18/h2,8-11H,3,5-7,12-16H2,1H3
InChIKeyYJQGHQZHGMRZCP-UHFFFAOYSA-N
MW254.42 g/mol
LogP5.35
Rot. Bonds5

About 1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene

1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene (PubChem CID 57126613) has the molecular formula C19H26 and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene
PubChem CID57126613
Molecular FormulaC19H26
Molecular Weight254.42 g/mol
Exact Mass254.20
IUPAC Name1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene
SMILESC#Cc1ccc(CCC2(CCC)CCCCC2)cc1
InChIInChI=1S/C19H26/c1-3-13-19(14-6-5-7-15-19)16-12-18-10-8-17(4-2)9-11-18/h2,8-11H,3,5-7,12-16H2,1H3
InChIKeyYJQGHQZHGMRZCP-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.42
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene?
The IUPAC name of 1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene (CID 57126613) is 1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene?
The canonical SMILES for 1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene is C#Cc1ccc(CCC2(CCC)CCCCC2)cc1.
What is the InChIKey of 1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene?
The InChIKey is YJQGHQZHGMRZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26/c1-3-13-19(14-6-5-7-15-19)16-12-18-10-8-17(4-2)9-11-18/h2,8-11H,3,5-7,12-16H2,1H3.
What are the key properties of 1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene?
1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene has a molecular weight of 254.42 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-[2-(1-propylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 57126613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).