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

C27H38O — CID 18657203

IUPAC1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCC1CCC(C2CCC(/C=C/C#Cc3ccc(OCC)cc3)CC2)CC1
InChIInChI=1S/C27H38O/c1-3-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-5-6-9-24-14-20-27(21-15-24)28-4-2/h5,8,14-15,20-23,25-26H,3-4,7,10-13,16-19H2,1-2H3/b8-5+
InChIKeyRDSFCDUTRQXNGR-VMPITWQZSA-N
MW378.60 g/mol
LogP7.41
Rot. Bonds6

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

1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene (PubChem CID 18657203) has the molecular formula C27H38O and a molecular weight of 378.60 g/mol. Its IUPAC name is 1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
PubChem CID18657203
Molecular FormulaC27H38O
Molecular Weight378.60 g/mol
Exact Mass378.29
IUPAC Name1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCC1CCC(C2CCC(/C=C/C#Cc3ccc(OCC)cc3)CC2)CC1
InChIInChI=1S/C27H38O/c1-3-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-5-6-9-24-14-20-27(21-15-24)28-4-2/h5,8,14-15,20-23,25-26H,3-4,7,10-13,16-19H2,1-2H3/b8-5+
InChIKeyRDSFCDUTRQXNGR-VMPITWQZSA-N
XLogP7.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657244
1-ethoxy-4-[(E)-6-(4-propylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19425017
1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796
1-fluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657234
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54568088
1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 54336754
1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657050
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877
4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657173
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 18657404
1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657314

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The IUPAC name of 1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene (CID 18657203) is 1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene is CCCC1CCC(C2CCC(/C=C/C#Cc3ccc(OCC)cc3)CC2)CC1.
What is the InChIKey of 1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The InChIKey is RDSFCDUTRQXNGR-VMPITWQZSA-N. The full InChI is InChI=1S/C27H38O/c1-3-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-5-6-9-24-14-20-27(21-15-24)28-4-2/h5,8,14-15,20-23,25-26H,3-4,7,10-13,16-19H2,1-2H3/b8-5+.
What are the key properties of 1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene?
1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene has a molecular weight of 378.60 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene is sourced from PubChem (CID 18657203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).