ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate

C22H34O2 — CID 57323154

IUPACethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
SMILESCCCCCC1CCC(CCc2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C22H34O2/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(17-15-20)22(23)24-4-2/h14-19H,3-13H2,1-2H3
InChIKeyQGONNXNLGRNZCP-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.18
Rot. Bonds9

About ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate

ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate (PubChem CID 57323154) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
PubChem CID57323154
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Nameethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
SMILESCCCCCC1CCC(CCc2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C22H34O2/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(17-15-20)22(23)24-4-2/h14-19H,3-13H2,1-2H3
InChIKeyQGONNXNLGRNZCP-UHFFFAOYSA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.18
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

propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate
CID 18604103
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
ethyl 4-octylbenzoate
CID 19591720
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
(2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid
CID 67826026
4-cyclohexylbutyl 4-propylbenzoate
CID 171776256
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate
CID 67826302
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate?
The IUPAC name of ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate (CID 57323154) is ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate is CCCCCC1CCC(CCc2ccc(C(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate?
The InChIKey is QGONNXNLGRNZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(17-15-20)22(23)24-4-2/h14-19H,3-13H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate?
ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate has a molecular weight of 330.51 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate is sourced from PubChem (CID 57323154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).