ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate

C23H36O2 — CID 138529185

IUPACethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate
SMILESCCCCCC1CCC(c2ccc(CCCC(=O)OCC)cc2)CC1
InChIInChI=1S/C23H36O2/c1-3-5-6-8-19-11-15-21(16-12-19)22-17-13-20(14-18-22)9-7-10-23(24)25-4-2/h13-14,17-19,21H,3-12,15-16H2,1-2H3
InChIKeyWAWDPHGSHJFWFD-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.43
Rot. Bonds10

About ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate

ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate (PubChem CID 138529185) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate
PubChem CID138529185
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Nameethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate
SMILESCCCCCC1CCC(c2ccc(CCCC(=O)OCC)cc2)CC1
InChIInChI=1S/C23H36O2/c1-3-5-6-8-19-11-15-21(16-12-19)22-17-13-20(14-18-22)9-7-10-23(24)25-4-2/h13-14,17-19,21H,3-12,15-16H2,1-2H3
InChIKeyWAWDPHGSHJFWFD-UHFFFAOYSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate
CID 14985155
ethyl 5-[4-(2-cyclopropylethyl)phenyl]pentanoate
CID 162013129
1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
formaldehyde;methanamine;1-(3-methylbut-3-enyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 142282678

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate?
The IUPAC name of ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate (CID 138529185) is ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate is CCCCCC1CCC(c2ccc(CCCC(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate?
The InChIKey is WAWDPHGSHJFWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-3-5-6-8-19-11-15-21(16-12-19)22-17-13-20(14-18-22)9-7-10-23(24)25-4-2/h13-14,17-19,21H,3-12,15-16H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate?
ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate has a molecular weight of 344.54 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate is sourced from PubChem (CID 138529185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).