[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate

C36H48O2 — CID 59931518

IUPAC[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc(C#Cc3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C36H48O2/c1-3-5-6-7-9-29-16-24-34(25-17-29)36(37)38-35-26-18-31(19-27-35)11-10-30-14-22-33(23-15-30)32-20-12-28(8-4-2)13-21-32/h14-15,18-19,22-23,26-29,32,34H,3-9,12-13,16-17,20-21,24-25H2,1-2H3
InChIKeyXQKZORGWNZCMNC-UHFFFAOYSA-N
MW512.78 g/mol
LogP9.84
Rot. Bonds10

About [4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate

[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate (PubChem CID 59931518) has the molecular formula C36H48O2 and a molecular weight of 512.78 g/mol. Its IUPAC name is [4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
PubChem CID59931518
Molecular FormulaC36H48O2
Molecular Weight512.78 g/mol
Exact Mass512.37
IUPAC Name[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc(C#Cc3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C36H48O2/c1-3-5-6-7-9-29-16-24-34(25-17-29)36(37)38-35-26-18-31(19-27-35)11-10-30-14-22-33(23-15-30)32-20-12-28(8-4-2)13-21-32/h14-15,18-19,22-23,26-29,32,34H,3-9,12-13,16-17,20-21,24-25H2,1-2H3
InChIKeyXQKZORGWNZCMNC-UHFFFAOYSA-N
XLogP9.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 67827345
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 100951436
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate?
The IUPAC name of [4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate (CID 59931518) is [4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate is CCCCCCC1CCC(C(=O)Oc2ccc(C#Cc3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1.
What is the InChIKey of [4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate?
The InChIKey is XQKZORGWNZCMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O2/c1-3-5-6-7-9-29-16-24-34(25-17-29)36(37)38-35-26-18-31(19-27-35)11-10-30-14-22-33(23-15-30)32-20-12-28(8-4-2)13-21-32/h14-15,18-19,22-23,26-29,32,34H,3-9,12-13,16-17,20-21,24-25H2,1-2H3.
What are the key properties of [4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate?
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate has a molecular weight of 512.78 g/mol, XLogP of 9.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate is sourced from PubChem (CID 59931518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).