(4-octoxyphenyl) 4-(2-methylpropyl)benzoate

C25H34O3 — CID 71383537

IUPAC(4-octoxyphenyl) 4-(2-methylpropyl)benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C25H34O3/c1-4-5-6-7-8-9-18-27-23-14-16-24(17-15-23)28-25(26)22-12-10-21(11-13-22)19-20(2)3/h10-17,20H,4-9,18-19H2,1-3H3
InChIKeyKNANQDFJLYLEFN-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.84
Rot. Bonds12

About (4-octoxyphenyl) 4-(2-methylpropyl)benzoate

(4-octoxyphenyl) 4-(2-methylpropyl)benzoate (PubChem CID 71383537) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (4-octoxyphenyl) 4-(2-methylpropyl)benzoate.

Molecular Properties

Compound Name(4-octoxyphenyl) 4-(2-methylpropyl)benzoate
PubChem CID71383537
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(4-octoxyphenyl) 4-(2-methylpropyl)benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C25H34O3/c1-4-5-6-7-8-9-18-27-23-14-16-24(17-15-23)28-25(26)22-12-10-21(11-13-22)19-20(2)3/h10-17,20H,4-9,18-19H2,1-3H3
InChIKeyKNANQDFJLYLEFN-UHFFFAOYSA-N
XLogP6.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.84
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-(2-methylpropyl)phenyl] 4-pentoxybenzoate
CID 71383533
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
(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-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl) 4-(2-methylpropyl)benzoate?
The IUPAC name of (4-octoxyphenyl) 4-(2-methylpropyl)benzoate (CID 71383537) is (4-octoxyphenyl) 4-(2-methylpropyl)benzoate.
What is the SMILES notation for (4-octoxyphenyl) 4-(2-methylpropyl)benzoate?
The canonical SMILES for (4-octoxyphenyl) 4-(2-methylpropyl)benzoate is CCCCCCCCOc1ccc(OC(=O)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of (4-octoxyphenyl) 4-(2-methylpropyl)benzoate?
The InChIKey is KNANQDFJLYLEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-4-5-6-7-8-9-18-27-23-14-16-24(17-15-23)28-25(26)22-12-10-21(11-13-22)19-20(2)3/h10-17,20H,4-9,18-19H2,1-3H3.
What are the key properties of (4-octoxyphenyl) 4-(2-methylpropyl)benzoate?
(4-octoxyphenyl) 4-(2-methylpropyl)benzoate has a molecular weight of 382.54 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl) 4-(2-methylpropyl)benzoate is sourced from PubChem (CID 71383537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).