[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate

C29H36O2 — CID 21057511

IUPAC[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCCc1ccc(C#Cc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C29H36O2/c1-3-5-6-8-24-9-11-25(12-10-24)13-14-26-17-21-28(22-18-26)31-29(30)27-19-15-23(7-4-2)16-20-27/h9-12,17-18,21-23,27H,3-8,15-16,19-20H2,1-2H3
InChIKeyJSLKWEGYHJKJRU-UHFFFAOYSA-N
MW416.61 g/mol
LogP7.33
Rot. Bonds8

About [4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate

[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate (PubChem CID 21057511) has the molecular formula C29H36O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is [4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
PubChem CID21057511
Molecular FormulaC29H36O2
Molecular Weight416.61 g/mol
Exact Mass416.27
IUPAC Name[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCCCc1ccc(C#Cc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C29H36O2/c1-3-5-6-8-24-9-11-25(12-10-24)13-14-26-17-21-28(22-18-26)31-29(30)27-19-15-23(7-4-2)16-20-27/h9-12,17-18,21-23,27H,3-8,15-16,19-20H2,1-2H3
InChIKeyJSLKWEGYHJKJRU-UHFFFAOYSA-N
XLogP7.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 57.33
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-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 67827345
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933635
[4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 100951426
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate
CID 161378035

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate?
The IUPAC name of [4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate (CID 21057511) is [4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate is CCCCCc1ccc(C#Cc2ccc(OC(=O)C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of [4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate?
The InChIKey is JSLKWEGYHJKJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O2/c1-3-5-6-8-24-9-11-25(12-10-24)13-14-26-17-21-28(22-18-26)31-29(30)27-19-15-23(7-4-2)16-20-27/h9-12,17-18,21-23,27H,3-8,15-16,19-20H2,1-2H3.
What are the key properties of [4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate?
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 416.61 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 21057511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).