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

C26H36 — CID 54369370

IUPAC1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene
SMILESCCCCCC1CCC(C=CC#CC=Cc2ccc(CCC)cc2)CC1
InChIInChI=1S/C26H36/c1-3-5-8-12-24-19-21-26(22-20-24)14-10-7-6-9-13-25-17-15-23(11-4-2)16-18-25/h9-10,13-18,24,26H,3-5,8,11-12,19-22H2,1-2H3
InChIKeyUSBFUGXNMGKWNC-UHFFFAOYSA-N
MW348.57 g/mol
LogP7.60
Rot. Bonds8

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

1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene (PubChem CID 54369370) has the molecular formula C26H36 and a molecular weight of 348.57 g/mol. Its IUPAC name is 1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene
PubChem CID54369370
Molecular FormulaC26H36
Molecular Weight348.57 g/mol
Exact Mass348.28
IUPAC Name1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene
SMILESCCCCCC1CCC(C=CC#CC=Cc2ccc(CCC)cc2)CC1
InChIInChI=1S/C26H36/c1-3-5-8-12-24-19-21-26(22-20-24)14-10-7-6-9-13-25-17-15-23(11-4-2)16-18-25/h9-10,13-18,24,26H,3-5,8,11-12,19-22H2,1-2H3
InChIKeyUSBFUGXNMGKWNC-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene
CID 54202125
1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 19043973
1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-1-enyl]-4-propylbenzene
CID 173321829
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877
1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796
1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205
1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54053960
4-[4-(4-propylphenyl)butyl]cyclohexane-1-carbaldehyde
CID 54105713
1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 54022036
1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54128515

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene?
The IUPAC name of 1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene (CID 54369370) is 1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene.
What is the SMILES notation for 1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene?
The canonical SMILES for 1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene is CCCCCC1CCC(C=CC#CC=Cc2ccc(CCC)cc2)CC1.
What is the InChIKey of 1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene?
The InChIKey is USBFUGXNMGKWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36/c1-3-5-8-12-24-19-21-26(22-20-24)14-10-7-6-9-13-25-17-15-23(11-4-2)16-18-25/h9-10,13-18,24,26H,3-5,8,11-12,19-22H2,1-2H3.
What are the key properties of 1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene?
1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene has a molecular weight of 348.57 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]-4-propylbenzene is sourced from PubChem (CID 54369370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).