tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate

C24H32O4 — CID 139655729

IUPACtert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate
SMILESCc1ccc(Oc2ccc(CCCCCOCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H32O4/c1-19-9-13-21(14-10-19)27-22-15-11-20(12-16-22)8-6-5-7-17-26-18-23(25)28-24(2,3)4/h9-16H,5-8,17-18H2,1-4H3
InChIKeyZRTBRTJFPFIQPF-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.86
Rot. Bonds10

About tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate

tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate (PubChem CID 139655729) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate
PubChem CID139655729
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Nametert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate
SMILESCc1ccc(Oc2ccc(CCCCCOCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H32O4/c1-19-9-13-21(14-10-19)27-22-15-11-20(12-16-22)8-6-5-7-17-26-18-23(25)28-24(2,3)4/h9-16H,5-8,17-18H2,1-4H3
InChIKeyZRTBRTJFPFIQPF-UHFFFAOYSA-N
XLogP5.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate
CID 158943277
tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate
CID 139655818
1-methyl-4-[9-[9-(4-methylphenyl)nonoxy]nonyl]benzene
CID 141394605
N-methyl-2-[4-(4-methylphenyl)butoxy]acetamide
CID 134579947
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
2-[5-(4-methylphenyl)pentoxy]ethyl acetate
CID 57045041
2-[5-(4-methylphenyl)pentoxy]ethanol
CID 57171652
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene
CID 172807239
methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate
CID 168969969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate?
The IUPAC name of tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate (CID 139655729) is tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate.
What is the SMILES notation for tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate?
The canonical SMILES for tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate is Cc1ccc(Oc2ccc(CCCCCOCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate?
The InChIKey is ZRTBRTJFPFIQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-19-9-13-21(14-10-19)27-22-15-11-20(12-16-22)8-6-5-7-17-26-18-23(25)28-24(2,3)4/h9-16H,5-8,17-18H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate?
tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate has a molecular weight of 384.52 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[4-(4-methylphenoxy)phenyl]pentoxy]acetate is sourced from PubChem (CID 139655729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).