[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate

C27H36O2 — CID 18657477

IUPAC[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC2CCC(C#C/C=C/C3CCC(CC)CC3)CC2)cc1
InChIInChI=1S/C27H36O2/c1-3-21-9-11-23(12-10-21)7-5-6-8-24-15-19-26(20-16-24)29-27(28)25-17-13-22(4-2)14-18-25/h5,7,13-14,17-18,21,23-24,26H,3-4,9-12,15-16,19-20H2,1-2H3/b7-5+
InChIKeyGGYYZVUCSXAMHJ-FNORWQNLSA-N
MW392.58 g/mol
LogP6.74
Rot. Bonds5

About [4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate

[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate (PubChem CID 18657477) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is [4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate
PubChem CID18657477
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC2CCC(C#C/C=C/C3CCC(CC)CC3)CC2)cc1
InChIInChI=1S/C27H36O2/c1-3-21-9-11-23(12-10-21)7-5-6-8-24-15-19-26(20-16-24)29-27(28)25-17-13-22(4-2)14-18-25/h5,7,13-14,17-18,21,23-24,26H,3-4,9-12,15-16,19-20H2,1-2H3/b7-5+
InChIKeyGGYYZVUCSXAMHJ-FNORWQNLSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate with MolForge

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Related Compounds

[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
CID 54128762
[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
CID 18657525
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate
CID 19612719
1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657473
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate
CID 19613143
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-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54292097
bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
CID 70377044
[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate
CID 54542637
1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205
1-[(E)-4-[4-[(E)-but-2-enyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657204

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate?
The IUPAC name of [4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate (CID 18657477) is [4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate.
What is the SMILES notation for [4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate?
The canonical SMILES for [4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate is CCc1ccc(C(=O)OC2CCC(C#C/C=C/C3CCC(CC)CC3)CC2)cc1.
What is the InChIKey of [4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate?
The InChIKey is GGYYZVUCSXAMHJ-FNORWQNLSA-N. The full InChI is InChI=1S/C27H36O2/c1-3-21-9-11-23(12-10-21)7-5-6-8-24-15-19-26(20-16-24)29-27(28)25-17-13-22(4-2)14-18-25/h5,7,13-14,17-18,21,23-24,26H,3-4,9-12,15-16,19-20H2,1-2H3/b7-5+.
What are the key properties of [4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate?
[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate has a molecular weight of 392.58 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate is sourced from PubChem (CID 18657477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).