1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene

C29H42 — CID 19984087

IUPAC1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
SMILESCCCCCCC1CC=C(C#Cc2ccc(C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C29H42/c1-3-5-6-7-9-25-10-12-26(13-11-25)14-15-27-18-22-29(23-19-27)28-20-16-24(8-4-2)17-21-28/h12,18-19,22-25,28H,3-11,13,16-17,20-21H2,1-2H3
InChIKeyCPBFTIVQLKHXDS-UHFFFAOYSA-N
MW390.66 g/mol
LogP8.81
Rot. Bonds8

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

1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene (PubChem CID 19984087) has the molecular formula C29H42 and a molecular weight of 390.66 g/mol. Its IUPAC name is 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
PubChem CID19984087
Molecular FormulaC29H42
Molecular Weight390.66 g/mol
Exact Mass390.33
IUPAC Name1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
SMILESCCCCCCC1CC=C(C#Cc2ccc(C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C29H42/c1-3-5-6-7-9-25-10-12-26(13-11-25)14-15-27-18-22-29(23-19-27)28-20-16-24(8-4-2)17-21-28/h12,18-19,22-25,28H,3-11,13,16-17,20-21H2,1-2H3
InChIKeyCPBFTIVQLKHXDS-UHFFFAOYSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 58.81
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-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene
CID 19984512
1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene
CID 19983860
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
CID 19984000
1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene
CID 19984114
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19983735
1-(4-butylcyclohexen-1-yl)-4-(4-nonylcyclohexyl)benzene
CID 20538204
1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984698
1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19984620
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
CID 19984034
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1-(4-butylcyclohexyl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538092

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene (CID 19984087) is 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene is CCCCCCC1CC=C(C#Cc2ccc(C3CCC(CCC)CC3)cc2)CC1.
What is the InChIKey of 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene?
The InChIKey is CPBFTIVQLKHXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42/c1-3-5-6-7-9-25-10-12-26(13-11-25)14-15-27-18-22-29(23-19-27)28-20-16-24(8-4-2)17-21-28/h12,18-19,22-25,28H,3-11,13,16-17,20-21H2,1-2H3.
What are the key properties of 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene?
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene has a molecular weight of 390.66 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 19984087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).