1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene

C28H40 — CID 19984512

IUPAC1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene
SMILESCCCCCCC1CC=C(C#Cc2ccc(C3CCC(CC)CC3)cc2)CC1
InChIInChI=1S/C28H40/c1-3-5-6-7-8-24-9-11-25(12-10-24)13-14-26-17-21-28(22-18-26)27-19-15-23(4-2)16-20-27/h11,17-18,21-24,27H,3-10,12,15-16,19-20H2,1-2H3
InChIKeyJTYNODIGQPJDHK-UHFFFAOYSA-N
MW376.63 g/mol
LogP8.42
Rot. Bonds7

About 1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene

1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene (PubChem CID 19984512) has the molecular formula C28H40 and a molecular weight of 376.63 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene
PubChem CID19984512
Molecular FormulaC28H40
Molecular Weight376.63 g/mol
Exact Mass376.31
IUPAC Name1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene
SMILESCCCCCCC1CC=C(C#Cc2ccc(C3CCC(CC)CC3)cc2)CC1
InChIInChI=1S/C28H40/c1-3-5-6-7-8-24-9-11-25(12-10-24)13-14-26-17-21-28(22-18-26)27-19-15-23(4-2)16-20-27/h11,17-18,21-24,27H,3-10,12,15-16,19-20H2,1-2H3
InChIKeyJTYNODIGQPJDHK-UHFFFAOYSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 58.42
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-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
CID 19984087
1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene
CID 19983860
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
CID 19984000
1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene
CID 19984114
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19983735
1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984698
1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19984620
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
CID 19984034
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488
1-(4-butylcyclohexen-1-yl)-4-(4-nonylcyclohexyl)benzene
CID 20538204
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene?
The IUPAC name of 1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene (CID 19984512) is 1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene?
The canonical SMILES for 1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene is CCCCCCC1CC=C(C#Cc2ccc(C3CCC(CC)CC3)cc2)CC1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene?
The InChIKey is JTYNODIGQPJDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40/c1-3-5-6-7-8-24-9-11-25(12-10-24)13-14-26-17-21-28(22-18-26)27-19-15-23(4-2)16-20-27/h11,17-18,21-24,27H,3-10,12,15-16,19-20H2,1-2H3.
What are the key properties of 1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene?
1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene has a molecular weight of 376.63 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene is sourced from PubChem (CID 19984512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).