1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene

C27H38O — CID 54202125

IUPAC1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene
SMILESCCCCCC1CCC(C=CC#CC=Cc2ccc(OCCCC)cc2)CC1
InChIInChI=1S/C27H38O/c1-3-5-9-12-24-15-17-25(18-16-24)13-10-7-8-11-14-26-19-21-27(22-20-26)28-23-6-4-2/h10-11,13-14,19-22,24-25H,3-6,9,12,15-18,23H2,1-2H3
InChIKeyPPZLNALCYHUNKS-UHFFFAOYSA-N
MW378.60 g/mol
LogP7.82
Rot. Bonds10

About 1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene

1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene (PubChem CID 54202125) has the molecular formula C27H38O and a molecular weight of 378.60 g/mol. Its IUPAC name is 1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene
PubChem CID54202125
Molecular FormulaC27H38O
Molecular Weight378.60 g/mol
Exact Mass378.29
IUPAC Name1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene
SMILESCCCCCC1CCC(C=CC#CC=Cc2ccc(OCCCC)cc2)CC1
InChIInChI=1S/C27H38O/c1-3-5-9-12-24-15-17-25(18-16-24)13-10-7-8-11-14-26-19-21-27(22-20-26)28-23-6-4-2/h10-11,13-14,19-22,24-25H,3-6,9,12,15-18,23H2,1-2H3
InChIKeyPPZLNALCYHUNKS-UHFFFAOYSA-N
XLogP7.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene
CID 54369370
1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657314
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
1-ethoxy-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54015077
1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657474
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 18657404
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54128515
1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene
CID 173390578
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 19043960
1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 54336276

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene?
The IUPAC name of 1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene (CID 54202125) is 1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene.
What is the SMILES notation for 1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene?
The canonical SMILES for 1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene is CCCCCC1CCC(C=CC#CC=Cc2ccc(OCCCC)cc2)CC1.
What is the InChIKey of 1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene?
The InChIKey is PPZLNALCYHUNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O/c1-3-5-9-12-24-15-17-25(18-16-24)13-10-7-8-11-14-26-19-21-27(22-20-26)28-23-6-4-2/h10-11,13-14,19-22,24-25H,3-6,9,12,15-18,23H2,1-2H3.
What are the key properties of 1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene?
1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene has a molecular weight of 378.60 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene is sourced from PubChem (CID 54202125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).