octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate

C27H38O4 — CID 135297906

IUPACoctyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
SMILESCCCCCCCCOC(=O)c1ccc(OCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H38O4/c1-5-6-7-8-9-10-19-31-26(28)22-11-15-24(16-12-22)29-20-21-30-25-17-13-23(14-18-25)27(2,3)4/h11-18H,5-10,19-21H2,1-4H3
InChIKeyKMCPPSWOXOZJMD-UHFFFAOYSA-N
MW426.60 g/mol
LogP6.96
Rot. Bonds13

About octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate

octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate (PubChem CID 135297906) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate.

Molecular Properties

Compound Nameoctyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
PubChem CID135297906
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Nameoctyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
SMILESCCCCCCCCOC(=O)c1ccc(OCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H38O4/c1-5-6-7-8-9-10-19-31-26(28)22-11-15-24(16-12-22)29-20-21-30-25-17-13-23(14-18-25)27(2,3)4/h11-18H,5-10,19-21H2,1-4H3
InChIKeyKMCPPSWOXOZJMD-UHFFFAOYSA-N
XLogP6.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.96
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

tridecyl 4-tert-butylbenzoate
CID 91724016
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
2-methoxyethyl 4-decoxybenzoate
CID 54021370
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-octoxybenzoate
CID 18955745
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
propyl 4-butoxybenzoate
CID 43389566

Frequently Asked Questions

What is the IUPAC name of octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate?
The IUPAC name of octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate (CID 135297906) is octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate.
What is the SMILES notation for octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate?
The canonical SMILES for octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate is CCCCCCCCOC(=O)c1ccc(OCCOc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate?
The InChIKey is KMCPPSWOXOZJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4/c1-5-6-7-8-9-10-19-31-26(28)22-11-15-24(16-12-22)29-20-21-30-25-17-13-23(14-18-25)27(2,3)4/h11-18H,5-10,19-21H2,1-4H3.
What are the key properties of octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate?
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate has a molecular weight of 426.60 g/mol, XLogP of 6.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate is sourced from PubChem (CID 135297906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).