(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate

C28H38O3 — CID 67884616

IUPAC(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
SMILESCCCCCC1CCCCC1CCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C28H38O3/c1-3-4-5-9-23-10-6-7-11-24(23)12-8-21-30-26-19-15-25(16-20-26)28(29)31-27-17-13-22(2)14-18-27/h13-20,23-24H,3-12,21H2,1-2H3
InChIKeyXGFHRRKQMBEVDU-UHFFFAOYSA-N
MW422.61 g/mol
LogP7.76
Rot. Bonds11

About (4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate

(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate (PubChem CID 67884616) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is (4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
PubChem CID67884616
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Name(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
SMILESCCCCCC1CCCCC1CCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C28H38O3/c1-3-4-5-9-23-10-6-7-11-24(23)12-8-21-30-26-19-15-25(16-20-26)28(29)31-27-17-13-22(2)14-18-27/h13-20,23-24H,3-12,21H2,1-2H3
InChIKeyXGFHRRKQMBEVDU-UHFFFAOYSA-N
XLogP7.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884576
(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884549
(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884749
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 67884612
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67885057
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
CID 67884712
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The IUPAC name of (4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate (CID 67884616) is (4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for (4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The canonical SMILES for (4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate is CCCCCC1CCCCC1CCCOc1ccc(C(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
The InChIKey is XGFHRRKQMBEVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3/c1-3-4-5-9-23-10-6-7-11-24(23)12-8-21-30-26-19-15-25(16-20-26)28(29)31-27-17-13-22(2)14-18-27/h13-20,23-24H,3-12,21H2,1-2H3.
What are the key properties of (4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate?
(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate has a molecular weight of 422.61 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 67884616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).