[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate

C22H28O3 — CID 71383533

IUPAC[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C22H28O3/c1-4-5-6-15-24-20-13-9-19(10-14-20)22(23)25-21-11-7-18(8-12-21)16-17(2)3/h7-14,17H,4-6,15-16H2,1-3H3
InChIKeyGYEZGOWNWRIIAE-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.67
Rot. Bonds9

About [4-(2-methylpropyl)phenyl] 4-pentoxybenzoate

[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate (PubChem CID 71383533) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [4-(2-methylpropyl)phenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate
PubChem CID71383533
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C22H28O3/c1-4-5-6-15-24-20-13-9-19(10-14-20)22(23)25-21-11-7-18(8-12-21)16-17(2)3/h7-14,17H,4-6,15-16H2,1-3H3
InChIKeyGYEZGOWNWRIIAE-UHFFFAOYSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.67
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-octoxyphenyl) 4-(2-methylpropyl)benzoate
CID 71383537
(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-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(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-(2-methylpropyl)phenyl] 4-pentoxybenzoate?
The IUPAC name of [4-(2-methylpropyl)phenyl] 4-pentoxybenzoate (CID 71383533) is [4-(2-methylpropyl)phenyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-(2-methylpropyl)phenyl] 4-pentoxybenzoate?
The canonical SMILES for [4-(2-methylpropyl)phenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of [4-(2-methylpropyl)phenyl] 4-pentoxybenzoate?
The InChIKey is GYEZGOWNWRIIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-4-5-6-15-24-20-13-9-19(10-14-20)22(23)25-21-11-7-18(8-12-21)16-17(2)3/h7-14,17H,4-6,15-16H2,1-3H3.
What are the key properties of [4-(2-methylpropyl)phenyl] 4-pentoxybenzoate?
[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate has a molecular weight of 340.46 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)phenyl] 4-pentoxybenzoate is sourced from PubChem (CID 71383533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).