1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane

C22H36 — CID 54292097

IUPAC1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
SMILESCCCCC1CCC(C#CC=CC2CCC(CC)CC2)CC1
InChIInChI=1S/C22H36/c1-3-5-8-20-15-17-22(18-16-20)10-7-6-9-21-13-11-19(4-2)12-14-21/h6,9,19-22H,3-5,8,11-18H2,1-2H3
InChIKeyRYFILGKFEBNXRE-UHFFFAOYSA-N
MW300.53 g/mol
LogP6.76
Rot. Bonds5

About 1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane

1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane (PubChem CID 54292097) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is 1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
PubChem CID54292097
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
SMILESCCCCC1CCC(C#CC=CC2CCC(CC)CC2)CC1
InChIInChI=1S/C22H36/c1-3-5-8-20-15-17-22(18-16-20)10-7-6-9-21-13-11-19(4-2)12-14-21/h6,9,19-22H,3-5,8,11-18H2,1-2H3
InChIKeyRYFILGKFEBNXRE-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.76
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-(difluoromethyl)-4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54354889
1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424985
1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane
CID 19985073
1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657474
1-ethoxy-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54015077
1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54320735
1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane
CID 54541006
1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene
CID 54065098
1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54128515
1-propyl-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424873
1-butyl-4-ethylcyclohexane;methane
CID 145295190
1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54053960

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
The IUPAC name of 1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane (CID 54292097) is 1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
The canonical SMILES for 1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane is CCCCC1CCC(C#CC=CC2CCC(CC)CC2)CC1.
What is the InChIKey of 1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
The InChIKey is RYFILGKFEBNXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36/c1-3-5-8-20-15-17-22(18-16-20)10-7-6-9-21-13-11-19(4-2)12-14-21/h6,9,19-22H,3-5,8,11-18H2,1-2H3.
What are the key properties of 1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane has a molecular weight of 300.53 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane is sourced from PubChem (CID 54292097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).