tert-butyl 6-(4-phenylphenoxy)hexanoate

C22H28O3 — CID 11724831

IUPACtert-butyl 6-(4-phenylphenoxy)hexanoate
SMILESCC(C)(C)OC(=O)CCCCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H28O3/c1-22(2,3)25-21(23)12-8-5-9-17-24-20-15-13-19(14-16-20)18-10-6-4-7-11-18/h4,6-7,10-11,13-16H,5,8-9,12,17H2,1-3H3
InChIKeyRFVJENHQWZEDDC-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.63
Rot. Bonds8

About tert-butyl 6-(4-phenylphenoxy)hexanoate

tert-butyl 6-(4-phenylphenoxy)hexanoate (PubChem CID 11724831) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is tert-butyl 6-(4-phenylphenoxy)hexanoate.

Molecular Properties

Compound Nametert-butyl 6-(4-phenylphenoxy)hexanoate
PubChem CID11724831
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Nametert-butyl 6-(4-phenylphenoxy)hexanoate
SMILESCC(C)(C)OC(=O)CCCCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H28O3/c1-22(2,3)25-21(23)12-8-5-9-17-24-20-15-13-19(14-16-20)18-10-6-4-7-11-18/h4,6-7,10-11,13-16H,5,8-9,12,17H2,1-3H3
InChIKeyRFVJENHQWZEDDC-UHFFFAOYSA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-(4-phenylphenoxy)nonanoic acid
CID 66874790
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
2-methylidene-9-(4-phenylphenoxy)nonanoic acid
CID 118914936
tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 167192994
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate
CID 142189302
tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate
CID 168730127
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
tert-butyl 17-anthracen-1-yloxyheptadecanoate
CID 175358206
tert-butyl 14-anthracen-1-yloxytetradecanoate
CID 175607187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-phenylphenoxy)hexanoate?
The IUPAC name of tert-butyl 6-(4-phenylphenoxy)hexanoate (CID 11724831) is tert-butyl 6-(4-phenylphenoxy)hexanoate.
What is the SMILES notation for tert-butyl 6-(4-phenylphenoxy)hexanoate?
The canonical SMILES for tert-butyl 6-(4-phenylphenoxy)hexanoate is CC(C)(C)OC(=O)CCCCCOc1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl 6-(4-phenylphenoxy)hexanoate?
The InChIKey is RFVJENHQWZEDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-22(2,3)25-21(23)12-8-5-9-17-24-20-15-13-19(14-16-20)18-10-6-4-7-11-18/h4,6-7,10-11,13-16H,5,8-9,12,17H2,1-3H3.
What are the key properties of tert-butyl 6-(4-phenylphenoxy)hexanoate?
tert-butyl 6-(4-phenylphenoxy)hexanoate has a molecular weight of 340.46 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-phenylphenoxy)hexanoate is sourced from PubChem (CID 11724831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).