[4-(4-octanoyloxyphenyl)phenyl] octanoate

C28H38O4 — CID 100963923

IUPAC[4-(4-octanoyloxyphenyl)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(-c2ccc(OC(=O)CCCCCCC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-3-5-7-9-11-13-27(29)31-25-19-15-23(16-20-25)24-17-21-26(22-18-24)32-28(30)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
InChIKeyLGRILENEFPGQIJ-UHFFFAOYSA-N
MW438.61 g/mol
LogP7.89
Rot. Bonds15

About [4-(4-octanoyloxyphenyl)phenyl] octanoate

[4-(4-octanoyloxyphenyl)phenyl] octanoate (PubChem CID 100963923) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is [4-(4-octanoyloxyphenyl)phenyl] octanoate.

Molecular Properties

Compound Name[4-(4-octanoyloxyphenyl)phenyl] octanoate
PubChem CID100963923
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name[4-(4-octanoyloxyphenyl)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(-c2ccc(OC(=O)CCCCCCC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-3-5-7-9-11-13-27(29)31-25-19-15-23(16-20-25)24-17-21-26(22-18-24)32-28(30)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
InChIKeyLGRILENEFPGQIJ-UHFFFAOYSA-N
XLogP7.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-aminophenyl) hexadecanoate
CID 12781238
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
phenyl dopentacontanoate
CID 139682818
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
CID 4080798

Frequently Asked Questions

What is the IUPAC name of [4-(4-octanoyloxyphenyl)phenyl] octanoate?
The IUPAC name of [4-(4-octanoyloxyphenyl)phenyl] octanoate (CID 100963923) is [4-(4-octanoyloxyphenyl)phenyl] octanoate.
What is the SMILES notation for [4-(4-octanoyloxyphenyl)phenyl] octanoate?
The canonical SMILES for [4-(4-octanoyloxyphenyl)phenyl] octanoate is CCCCCCCC(=O)Oc1ccc(-c2ccc(OC(=O)CCCCCCC)cc2)cc1.
What is the InChIKey of [4-(4-octanoyloxyphenyl)phenyl] octanoate?
The InChIKey is LGRILENEFPGQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-3-5-7-9-11-13-27(29)31-25-19-15-23(16-20-25)24-17-21-26(22-18-24)32-28(30)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3.
What are the key properties of [4-(4-octanoyloxyphenyl)phenyl] octanoate?
[4-(4-octanoyloxyphenyl)phenyl] octanoate has a molecular weight of 438.61 g/mol, XLogP of 7.89, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octanoyloxyphenyl)phenyl] octanoate is sourced from PubChem (CID 100963923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).