1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene

C29H36O — CID 19984488

IUPAC1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
SMILESCCCCCC1CC=C(C#Cc2ccc(-c3ccc(OCCCC)cc3)cc2)CC1
InChIInChI=1S/C29H36O/c1-3-5-7-8-24-9-11-25(12-10-24)13-14-26-15-17-27(18-16-26)28-19-21-29(22-20-28)30-23-6-4-2/h11,15-22,24H,3-10,12,23H2,1-2H3
InChIKeyOICNFGXPQHNGPK-UHFFFAOYSA-N
MW400.61 g/mol
LogP8.19
Rot. Bonds9

About 1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene

1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene (PubChem CID 19984488) has the molecular formula C29H36O and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
PubChem CID19984488
Molecular FormulaC29H36O
Molecular Weight400.61 g/mol
Exact Mass400.28
IUPAC Name1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
SMILESCCCCCC1CC=C(C#Cc2ccc(-c3ccc(OCCCC)cc3)cc2)CC1
InChIInChI=1S/C29H36O/c1-3-5-7-8-24-9-11-25(12-10-24)13-14-26-15-17-27(18-16-26)28-19-21-29(22-20-28)30-23-6-4-2/h11,15-22,24H,3-10,12,23H2,1-2H3
InChIKeyOICNFGXPQHNGPK-UHFFFAOYSA-N
XLogP8.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 58.19
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-pentoxybenzene
CID 19984000
1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19984620
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19983735
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-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984698
1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
CID 57078730
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
CID 19984034
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-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene
CID 19984512
1-pentoxy-4-(4-propylcyclohexen-1-yl)benzene
CID 57220140
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
CID 19984087

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene?
The IUPAC name of 1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene (CID 19984488) is 1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene.
What is the SMILES notation for 1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene?
The canonical SMILES for 1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene is CCCCCC1CC=C(C#Cc2ccc(-c3ccc(OCCCC)cc3)cc2)CC1.
What is the InChIKey of 1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene?
The InChIKey is OICNFGXPQHNGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O/c1-3-5-7-8-24-9-11-25(12-10-24)13-14-26-15-17-27(18-16-26)28-19-21-29(22-20-28)30-23-6-4-2/h11,15-22,24H,3-10,12,23H2,1-2H3.
What are the key properties of 1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene?
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene has a molecular weight of 400.61 g/mol, XLogP of 8.19, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene is sourced from PubChem (CID 19984488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).