1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene

C28H36 — CID 22067216

IUPAC1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene
SMILESCCC1CCC(CCc2ccc(C#CCCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C28H36/c1-2-24-14-16-27(17-15-24)22-23-28-20-18-26(19-21-28)13-7-4-3-6-10-25-11-8-5-9-12-25/h5,8-9,11-12,18-21,24,27H,2-4,6,10,14-17,22-23H2,1H3
InChIKeyCXBGCIHXGRWIGO-UHFFFAOYSA-N
MW372.60 g/mol
LogP7.60
Rot. Bonds8

About 1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene

1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene (PubChem CID 22067216) has the molecular formula C28H36 and a molecular weight of 372.60 g/mol. Its IUPAC name is 1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene.

Molecular Properties

Compound Name1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene
PubChem CID22067216
Molecular FormulaC28H36
Molecular Weight372.60 g/mol
Exact Mass372.28
IUPAC Name1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene
SMILESCCC1CCC(CCc2ccc(C#CCCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C28H36/c1-2-24-14-16-27(17-15-24)22-23-28-20-18-26(19-21-28)13-7-4-3-6-10-25-11-8-5-9-12-25/h5,8-9,11-12,18-21,24,27H,2-4,6,10,14-17,22-23H2,1H3
InChIKeyCXBGCIHXGRWIGO-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 57.60
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

2-(4-butylcyclohexyl)ethylbenzene
CID 19899703
4-cyclopropylbutylbenzene
CID 10261592
5-cyclopropylpentylbenzene
CID 91089836
2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
CID 139876591
1-[2-(4-ethylcyclohexyl)ethyl]-4-[3-(4-ethylcyclohexyl)propoxy]benzene
CID 19739072
2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile
CID 25221722
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene
CID 139787889
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
2-[4-(4-propylcyclohexyl)cyclohexyl]ethylbenzene
CID 22157204
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene?
The IUPAC name of 1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene (CID 22067216) is 1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene.
What is the SMILES notation for 1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene?
The canonical SMILES for 1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene is CCC1CCC(CCc2ccc(C#CCCCCc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene?
The InChIKey is CXBGCIHXGRWIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36/c1-2-24-14-16-27(17-15-24)22-23-28-20-18-26(19-21-28)13-7-4-3-6-10-25-11-8-5-9-12-25/h5,8-9,11-12,18-21,24,27H,2-4,6,10,14-17,22-23H2,1H3.
What are the key properties of 1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene?
1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene has a molecular weight of 372.60 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylcyclohexyl)ethyl]-4-(6-phenylhex-1-ynyl)benzene is sourced from PubChem (CID 22067216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).