1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene

C30H44 — CID 18657205

IUPAC1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
SMILESCCCCC1CCC(CCC2CCC(/C=C/C#Cc3ccc(CC)cc3)CC2)CC1
InChIInChI=1S/C30H44/c1-3-5-8-26-15-19-29(20-16-26)23-24-30-21-17-28(18-22-30)10-7-6-9-27-13-11-25(4-2)12-14-27/h7,10-14,26,28-30H,3-5,8,15-24H2,1-2H3/b10-7+
InChIKeyPEBGOCPXUVZNHK-JXMROGBWSA-N
MW404.68 g/mol
LogP8.74
Rot. Bonds8

About 1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene

1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene (PubChem CID 18657205) has the molecular formula C30H44 and a molecular weight of 404.68 g/mol. Its IUPAC name is 1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
PubChem CID18657205
Molecular FormulaC30H44
Molecular Weight404.68 g/mol
Exact Mass404.34
IUPAC Name1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
SMILESCCCCC1CCC(CCC2CCC(/C=C/C#Cc3ccc(CC)cc3)CC2)CC1
InChIInChI=1S/C30H44/c1-3-5-8-26-15-19-29(20-16-26)23-24-30-21-17-28(18-22-30)10-7-6-9-27-13-11-25(4-2)12-14-27/h7,10-14,26,28-30H,3-5,8,15-24H2,1-2H3/b10-7+
InChIKeyPEBGOCPXUVZNHK-JXMROGBWSA-N
XLogP8.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene with MolForge

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Related Compounds

1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877
1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 18657404
1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657204
1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657209
1-fluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657234
1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657314
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
1-methoxy-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657244
1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54128515
1-[(E)-4-(4-prop-2-enylcyclohexyl)but-3-en-1-ynyl]-4-propylbenzene
CID 18657288
1-[(E)-4-[4-[(E)-but-1-enyl]cyclohexyl]but-3-en-1-ynyl]-4-propylbenzene
CID 154421723

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene?
The IUPAC name of 1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene (CID 18657205) is 1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene.
What is the SMILES notation for 1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene?
The canonical SMILES for 1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene is CCCCC1CCC(CCC2CCC(/C=C/C#Cc3ccc(CC)cc3)CC2)CC1.
What is the InChIKey of 1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene?
The InChIKey is PEBGOCPXUVZNHK-JXMROGBWSA-N. The full InChI is InChI=1S/C30H44/c1-3-5-8-26-15-19-29(20-16-26)23-24-30-21-17-28(18-22-30)10-7-6-9-27-13-11-25(4-2)12-14-27/h7,10-14,26,28-30H,3-5,8,15-24H2,1-2H3/b10-7+.
What are the key properties of 1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene?
1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene has a molecular weight of 404.68 g/mol, XLogP of 8.74, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene is sourced from PubChem (CID 18657205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).