1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate

C24H30O5 — CID 91741815

IUPAC1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C24H30O5/c1-2-3-4-5-6-10-17-28-23(25)20-13-15-21(16-14-20)24(26)29-19-18-27-22-11-8-7-9-12-22/h7-9,11-16H,2-6,10,17-19H2,1H3
InChIKeyFDEAXBIRGPDJKQ-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.44
Rot. Bonds13

About 1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate

1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate (PubChem CID 91741815) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
PubChem CID91741815
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C24H30O5/c1-2-3-4-5-6-10-17-28-23(25)20-13-15-21(16-14-20)24(26)29-19-18-27-22-11-8-7-9-12-22/h7-9,11-16H,2-6,10,17-19H2,1H3
InChIKeyFDEAXBIRGPDJKQ-UHFFFAOYSA-N
XLogP5.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl benzoate
CID 23235
2-methoxyethyl 4-decoxybenzoate
CID 54021370
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
potassium;hexadecyl benzoate;hydride
CID 174392583

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate (CID 91741815) is 1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate is CCCCCCCCOC(=O)c1ccc(C(=O)OCCOc2ccccc2)cc1.
What is the InChIKey of 1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate?
The InChIKey is FDEAXBIRGPDJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-2-3-4-5-6-10-17-28-23(25)20-13-15-21(16-14-20)24(26)29-19-18-27-22-11-8-7-9-12-22/h7-9,11-16H,2-6,10,17-19H2,1H3.
What are the key properties of 1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate?
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate has a molecular weight of 398.50 g/mol, XLogP of 5.44, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91741815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).