[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate

C26H34O2 — CID 23334649

IUPAC[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C26H34O2/c1-3-5-6-7-21-10-14-24(15-11-21)26(27)28-25-18-16-23(17-19-25)22-12-8-20(4-2)9-13-22/h10-11,14-20,22H,3-9,12-13H2,1-2H3
InChIKeyGFUCGIFMHRCKKR-UHFFFAOYSA-N
MW378.56 g/mol
LogP7.32
Rot. Bonds8

About [4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate

[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate (PubChem CID 23334649) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is [4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
PubChem CID23334649
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C26H34O2/c1-3-5-6-7-21-10-14-24(15-11-21)26(27)28-25-18-16-23(17-19-25)22-12-8-20(4-2)9-13-22/h10-11,14-20,22H,3-9,12-13H2,1-2H3
InChIKeyGFUCGIFMHRCKKR-UHFFFAOYSA-N
XLogP7.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.32
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'}

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Related Compounds

[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate
CID 23334871
4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate
CID 3104664
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate
CID 59499102
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate?
The IUPAC name of [4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate (CID 23334649) is [4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate.
What is the SMILES notation for [4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate?
The canonical SMILES for [4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(C3CCC(CC)CC3)cc2)cc1.
What is the InChIKey of [4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate?
The InChIKey is GFUCGIFMHRCKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-3-5-6-7-21-10-14-24(15-11-21)26(27)28-25-18-16-23(17-19-25)22-12-8-20(4-2)9-13-22/h10-11,14-20,22H,3-9,12-13H2,1-2H3.
What are the key properties of [4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate?
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate has a molecular weight of 378.56 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate is sourced from PubChem (CID 23334649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).