(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate

C25H32O2 — CID 23334784

IUPAC(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C25H32O2/c1-3-4-5-6-20-9-11-21(12-10-20)22-13-15-23(16-14-22)25(26)27-24-17-7-19(2)8-18-24/h7-8,13-18,20-21H,3-6,9-12H2,1-2H3
InChIKeyGTJATSCGEHUKEH-UHFFFAOYSA-N
MW364.53 g/mol
LogP7.07
Rot. Bonds7

About (4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate

(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate (PubChem CID 23334784) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is (4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
PubChem CID23334784
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C25H32O2/c1-3-4-5-6-20-9-11-21(12-10-20)22-13-15-23(16-14-22)25(26)27-24-17-7-19(2)8-18-24/h7-8,13-18,20-21H,3-6,9-12H2,1-2H3
InChIKeyGTJATSCGEHUKEH-UHFFFAOYSA-N
XLogP7.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 57.07
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-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 67687340
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate
CID 169302435

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of (4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate (CID 23334784) is (4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for (4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for (4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate is CCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C)cc3)cc2)CC1.
What is the InChIKey of (4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is GTJATSCGEHUKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-3-4-5-6-20-9-11-21(12-10-20)22-13-15-23(16-14-22)25(26)27-24-17-7-19(2)8-18-24/h7-8,13-18,20-21H,3-6,9-12H2,1-2H3.
What are the key properties of (4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate?
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 364.53 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 23334784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).