(4-ethylphenyl) 4-hexoxybenzoate

C21H26O3 — CID 23011413

IUPAC(4-ethylphenyl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(CC)cc2)cc1
InChIInChI=1S/C21H26O3/c1-3-5-6-7-16-23-19-14-10-18(11-15-19)21(22)24-20-12-8-17(4-2)9-13-20/h8-15H,3-7,16H2,1-2H3
InChIKeyYWTHKVZYRNYJIX-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.43
Rot. Bonds9

About (4-ethylphenyl) 4-hexoxybenzoate

(4-ethylphenyl) 4-hexoxybenzoate (PubChem CID 23011413) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (4-ethylphenyl) 4-hexoxybenzoate.

Molecular Properties

Compound Name(4-ethylphenyl) 4-hexoxybenzoate
PubChem CID23011413
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(4-ethylphenyl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(CC)cc2)cc1
InChIInChI=1S/C21H26O3/c1-3-5-6-7-16-23-19-14-10-18(11-15-19)21(22)24-20-12-8-17(4-2)9-13-20/h8-15H,3-7,16H2,1-2H3
InChIKeyYWTHKVZYRNYJIX-UHFFFAOYSA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.43
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-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 4-hexoxybenzoate?
The IUPAC name of (4-ethylphenyl) 4-hexoxybenzoate (CID 23011413) is (4-ethylphenyl) 4-hexoxybenzoate.
What is the SMILES notation for (4-ethylphenyl) 4-hexoxybenzoate?
The canonical SMILES for (4-ethylphenyl) 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(CC)cc2)cc1.
What is the InChIKey of (4-ethylphenyl) 4-hexoxybenzoate?
The InChIKey is YWTHKVZYRNYJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-3-5-6-7-16-23-19-14-10-18(11-15-19)21(22)24-20-12-8-17(4-2)9-13-20/h8-15H,3-7,16H2,1-2H3.
What are the key properties of (4-ethylphenyl) 4-hexoxybenzoate?
(4-ethylphenyl) 4-hexoxybenzoate has a molecular weight of 326.44 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 4-hexoxybenzoate is sourced from PubChem (CID 23011413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).