1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene

C25H36O — CID 19984000

IUPAC1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
SMILESCCCCCCC1CC=C(C#Cc2ccc(OCCCCC)cc2)CC1
InChIInChI=1S/C25H36O/c1-3-5-7-8-10-22-11-13-23(14-12-22)15-16-24-17-19-25(20-18-24)26-21-9-6-4-2/h13,17-20,22H,3-12,14,21H2,1-2H3
InChIKeyWXTXSWKZNUZKTD-UHFFFAOYSA-N
MW352.56 g/mol
LogP7.30
Rot. Bonds10

About 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene

1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene (PubChem CID 19984000) has the molecular formula C25H36O and a molecular weight of 352.56 g/mol. Its IUPAC name is 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene.

Molecular Properties

Compound Name1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
PubChem CID19984000
Molecular FormulaC25H36O
Molecular Weight352.56 g/mol
Exact Mass352.28
IUPAC Name1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
SMILESCCCCCCC1CC=C(C#Cc2ccc(OCCCCC)cc2)CC1
InChIInChI=1S/C25H36O/c1-3-5-7-8-10-22-11-13-23(14-12-22)15-16-24-17-19-25(20-18-24)26-21-9-6-4-2/h13,17-20,22H,3-12,14,21H2,1-2H3
InChIKeyWXTXSWKZNUZKTD-UHFFFAOYSA-N
XLogP7.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 57.30
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-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene
CID 19984114
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19983735
1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19984620
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 158916284
1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
CID 57078730
1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene
CID 19984512
1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984698
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
CID 19984034
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
CID 19984087
1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 70382598
1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
CID 19988246

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene?
The IUPAC name of 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene (CID 19984000) is 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene.
What is the SMILES notation for 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene?
The canonical SMILES for 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene is CCCCCCC1CC=C(C#Cc2ccc(OCCCCC)cc2)CC1.
What is the InChIKey of 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene?
The InChIKey is WXTXSWKZNUZKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O/c1-3-5-7-8-10-22-11-13-23(14-12-22)15-16-24-17-19-25(20-18-24)26-21-9-6-4-2/h13,17-20,22H,3-12,14,21H2,1-2H3.
What are the key properties of 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene?
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene has a molecular weight of 352.56 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene is sourced from PubChem (CID 19984000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).