1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene

C23H32 — CID 19984034

IUPAC1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
SMILESCCCCCc1ccc(C#CC2=CCC(CCCC)CC2)cc1
InChIInChI=1S/C23H32/c1-3-5-7-9-21-12-16-23(17-13-21)19-18-22-14-10-20(11-15-22)8-6-4-2/h12-14,16-17,20H,3-11,15H2,1-2H3
InChIKeyUGJDALATZKLRRK-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.69
Rot. Bonds7

About 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene

1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene (PubChem CID 19984034) has the molecular formula C23H32 and a molecular weight of 308.51 g/mol. Its IUPAC name is 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene.

Molecular Properties

Compound Name1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
PubChem CID19984034
Molecular FormulaC23H32
Molecular Weight308.51 g/mol
Exact Mass308.25
IUPAC Name1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
SMILESCCCCCc1ccc(C#CC2=CCC(CCCC)CC2)cc1
InChIInChI=1S/C23H32/c1-3-5-7-9-21-12-16-23(17-13-21)19-18-22-14-10-20(11-15-22)8-6-4-2/h12-14,16-17,20H,3-11,15H2,1-2H3
InChIKeyUGJDALATZKLRRK-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene
CID 19984114
1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene
CID 159510660
1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984698
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
CID 19984000
1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19984620
2-fluoro-1-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]-4-propylbenzene
CID 19983727
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19983735
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488
1-(4-butylcyclohexen-1-yl)-4-hexylbenzene
CID 54268995
1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene
CID 19984512
1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene
CID 19983860
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
CID 19984087

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene?
The IUPAC name of 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene (CID 19984034) is 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene.
What is the SMILES notation for 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene?
The canonical SMILES for 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene is CCCCCc1ccc(C#CC2=CCC(CCCC)CC2)cc1.
What is the InChIKey of 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene?
The InChIKey is UGJDALATZKLRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32/c1-3-5-7-9-21-12-16-23(17-13-21)19-18-22-14-10-20(11-15-22)8-6-4-2/h12-14,16-17,20H,3-11,15H2,1-2H3.
What are the key properties of 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene?
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene has a molecular weight of 308.51 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene is sourced from PubChem (CID 19984034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).