1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene

C33H52 — CID 19984313

IUPAC1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
SMILESCCCCCCCC1CCC(C2CCC(C#Cc3ccc(CCCCCC)cc3)CC2)CC1
InChIInChI=1S/C33H52/c1-3-5-7-9-11-13-29-20-24-32(25-21-29)33-26-22-31(23-27-33)19-18-30-16-14-28(15-17-30)12-10-8-6-4-2/h14-17,29,31-33H,3-13,20-27H2,1-2H3
InChIKeyWMMJODHGSBFOJB-UHFFFAOYSA-N
MW448.78 g/mol
LogP10.13
Rot. Bonds12

About 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene

1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene (PubChem CID 19984313) has the molecular formula C33H52 and a molecular weight of 448.78 g/mol. Its IUPAC name is 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene.

Molecular Properties

Compound Name1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
PubChem CID19984313
Molecular FormulaC33H52
Molecular Weight448.78 g/mol
Exact Mass448.41
IUPAC Name1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
SMILESCCCCCCCC1CCC(C2CCC(C#Cc3ccc(CCCCCC)cc3)CC2)CC1
InChIInChI=1S/C33H52/c1-3-5-7-9-11-13-29-20-24-32(25-21-29)33-26-22-31(23-27-33)19-18-30-16-14-28(15-17-30)12-10-8-6-4-2/h14-17,29,31-33H,3-13,20-27H2,1-2H3
InChIKeyWMMJODHGSBFOJB-UHFFFAOYSA-N
XLogP10.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 510.13
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-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-pentyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424858
1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 19424947
2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene
CID 19984662
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene
CID 70382514
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 88624426
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene?
The IUPAC name of 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene (CID 19984313) is 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene.
What is the SMILES notation for 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene?
The canonical SMILES for 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene is CCCCCCCC1CCC(C2CCC(C#Cc3ccc(CCCCCC)cc3)CC2)CC1.
What is the InChIKey of 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene?
The InChIKey is WMMJODHGSBFOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52/c1-3-5-7-9-11-13-29-20-24-32(25-21-29)33-26-22-31(23-27-33)19-18-30-16-14-28(15-17-30)12-10-8-6-4-2/h14-17,29,31-33H,3-13,20-27H2,1-2H3.
What are the key properties of 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene?
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene has a molecular weight of 448.78 g/mol, XLogP of 10.13, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene is sourced from PubChem (CID 19984313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).