1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene

C28H32 — CID 18940039

IUPAC1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene
SMILESCCCC#CCc1ccc(C#Cc2ccc(C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C28H32/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/h9-12,17-18,21-23,27H,3-5,8,15-16,19-20H2,1-2H3
InChIKeyDKWBJEWCWGUFQT-UHFFFAOYSA-N
MW368.56 g/mol
LogP7.12
Rot. Bonds4

About 1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene

1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene (PubChem CID 18940039) has the molecular formula C28H32 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene
PubChem CID18940039
Molecular FormulaC28H32
Molecular Weight368.56 g/mol
Exact Mass368.25
IUPAC Name1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene
SMILESCCCC#CCc1ccc(C#Cc2ccc(C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C28H32/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/h9-12,17-18,21-23,27H,3-5,8,15-16,19-20H2,1-2H3
InChIKeyDKWBJEWCWGUFQT-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene
CID 18940042
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene
CID 18940037
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
(4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809788
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
4-(4-ethylcyclohexyl)-1-[2-(4-ethylphenyl)ethynyl]-2-fluorobenzene
CID 14365891
1-(4-ethylcyclohexyl)-4-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]ethyl]benzene
CID 54218031
1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene
CID 22123958

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene?
The IUPAC name of 1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene (CID 18940039) is 1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene?
The canonical SMILES for 1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene is CCCC#CCc1ccc(C#Cc2ccc(C3CCC(CC)CC3)cc2)cc1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene?
The InChIKey is DKWBJEWCWGUFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32/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/h9-12,17-18,21-23,27H,3-5,8,15-16,19-20H2,1-2H3.
What are the key properties of 1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene?
1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene has a molecular weight of 368.56 g/mol, XLogP of 7.12, 4 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-hex-2-ynylphenyl)ethynyl]benzene is sourced from PubChem (CID 18940039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).