1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene

C27H38O2 — CID 18657473

IUPAC1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
SMILESCCOc1ccc(OCC2CCC(C#C/C=C/C3CCC(CC)CC3)CC2)cc1
InChIInChI=1S/C27H38O2/c1-3-22-9-11-23(12-10-22)7-5-6-8-24-13-15-25(16-14-24)21-29-27-19-17-26(18-20-27)28-4-2/h5,7,17-20,22-25H,3-4,9-16,21H2,1-2H3/b7-5+
InChIKeyYNPNZLPDXABGBT-FNORWQNLSA-N
MW394.60 g/mol
LogP7.05
Rot. Bonds7

About 1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene

1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene (PubChem CID 18657473) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
PubChem CID18657473
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
SMILESCCOc1ccc(OCC2CCC(C#C/C=C/C3CCC(CC)CC3)CC2)cc1
InChIInChI=1S/C27H38O2/c1-3-22-9-11-23(12-10-22)7-5-6-8-24-13-15-25(16-14-24)21-29-27-19-17-26(18-20-27)28-4-2/h5,7,17-20,22-25H,3-4,9-16,21H2,1-2H3/b7-5+
InChIKeyYNPNZLPDXABGBT-FNORWQNLSA-N
XLogP7.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The IUPAC name of 1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene (CID 18657473) is 1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene.
What is the SMILES notation for 1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The canonical SMILES for 1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene is CCOc1ccc(OCC2CCC(C#C/C=C/C3CCC(CC)CC3)CC2)cc1.
What is the InChIKey of 1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The InChIKey is YNPNZLPDXABGBT-FNORWQNLSA-N. The full InChI is InChI=1S/C27H38O2/c1-3-22-9-11-23(12-10-22)7-5-6-8-24-13-15-25(16-14-24)21-29-27-19-17-26(18-20-27)28-4-2/h5,7,17-20,22-25H,3-4,9-16,21H2,1-2H3/b7-5+.
What are the key properties of 1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene has a molecular weight of 394.60 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene is sourced from PubChem (CID 18657473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).