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

C28H40O2 — CID 54568088

IUPAC1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
SMILESCCCC1CCC(C=CC#CC2CCC(COc3ccc(OCC)cc3)CC2)CC1
InChIInChI=1S/C28H40O2/c1-3-7-23-10-12-24(13-11-23)8-5-6-9-25-14-16-26(17-15-25)22-30-28-20-18-27(19-21-28)29-4-2/h5,8,18-21,23-26H,3-4,7,10-17,22H2,1-2H3
InChIKeyZVGQFLZODSEORK-UHFFFAOYSA-N
MW408.63 g/mol
LogP7.44
Rot. Bonds8

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

1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene (PubChem CID 54568088) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
PubChem CID54568088
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
SMILESCCCC1CCC(C=CC#CC2CCC(COc3ccc(OCC)cc3)CC2)CC1
InChIInChI=1S/C28H40O2/c1-3-7-23-10-12-24(13-11-23)8-5-6-9-25-14-16-26(17-15-25)22-30-28-20-18-27(19-21-28)29-4-2/h5,8,18-21,23-26H,3-4,7,10-17,22H2,1-2H3
InChIKeyZVGQFLZODSEORK-UHFFFAOYSA-N
XLogP7.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657473
1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657459
1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54128515
1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19425017
1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657203
1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene
CID 54065098
[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
CID 54128762
1-methoxy-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657244
1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 54285744
1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54320735

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The IUPAC name of 1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene (CID 54568088) is 1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene.
What is the SMILES notation for 1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The canonical SMILES for 1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene is CCCC1CCC(C=CC#CC2CCC(COc3ccc(OCC)cc3)CC2)CC1.
What is the InChIKey of 1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The InChIKey is ZVGQFLZODSEORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2/c1-3-7-23-10-12-24(13-11-23)8-5-6-9-25-14-16-26(17-15-25)22-30-28-20-18-27(19-21-28)29-4-2/h5,8,18-21,23-26H,3-4,7,10-17,22H2,1-2H3.
What are the key properties of 1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene has a molecular weight of 408.63 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene is sourced from PubChem (CID 54568088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).