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

C22H28 — CID 18657204

IUPAC1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
SMILESC/C=C/CC1CCC(/C=C/C#Cc2ccc(CC)cc2)CC1
InChIInChI=1S/C22H28/c1-3-5-8-20-15-17-22(18-16-20)10-7-6-9-21-13-11-19(4-2)12-14-21/h3,5,7,10-14,20,22H,4,8,15-18H2,1-2H3/b5-3+,10-7+
InChIKeyHGEFDLQFCBOKQK-RVAGFXNCSA-N
MW292.47 g/mol
LogP5.93
Rot. Bonds4

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

1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene (PubChem CID 18657204) has the molecular formula C22H28 and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
PubChem CID18657204
Molecular FormulaC22H28
Molecular Weight292.47 g/mol
Exact Mass292.22
IUPAC Name1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
SMILESC/C=C/CC1CCC(/C=C/C#Cc2ccc(CC)cc2)CC1
InChIInChI=1S/C22H28/c1-3-5-8-20-15-17-22(18-16-20)10-7-6-9-21-13-11-19(4-2)12-14-21/h3,5,7,10-14,20,22H,4,8,15-18H2,1-2H3/b5-3+,10-7+
InChIKeyHGEFDLQFCBOKQK-RVAGFXNCSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205
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
1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657209
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877
1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657214
1-fluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657234
4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657173
1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 54231732
1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657401
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene?
The IUPAC name of 1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene (CID 18657204) is 1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene.
What is the SMILES notation for 1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene?
The canonical SMILES for 1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene is C/C=C/CC1CCC(/C=C/C#Cc2ccc(CC)cc2)CC1.
What is the InChIKey of 1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene?
The InChIKey is HGEFDLQFCBOKQK-RVAGFXNCSA-N. The full InChI is InChI=1S/C22H28/c1-3-5-8-20-15-17-22(18-16-20)10-7-6-9-21-13-11-19(4-2)12-14-21/h3,5,7,10-14,20,22H,4,8,15-18H2,1-2H3/b5-3+,10-7+.
What are the key properties of 1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene?
1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene has a molecular weight of 292.47 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene is sourced from PubChem (CID 18657204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).