[2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate

C36H46O6 — CID 141363893

IUPAC[2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate
SMILESCCCCCCCCCCCC(CCC(Cc1ccccc1)OC(=O)c1ccc(O)cc1)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C36H46O6/c1-2-3-4-5-6-7-8-9-13-16-33(41-35(39)29-17-21-31(37)22-18-29)25-26-34(27-28-14-11-10-12-15-28)42-36(40)30-19-23-32(38)24-20-30/h10-12,14-15,17-24,33-34,37-38H,2-9,13,16,25-27H2,1H3
InChIKeyKZSDXTBSAXAHPC-UHFFFAOYSA-N
MW574.76 g/mol
LogP8.79
Rot. Bonds19

About [2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate

[2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate (PubChem CID 141363893) has the molecular formula C36H46O6 and a molecular weight of 574.76 g/mol. Its IUPAC name is [2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate
PubChem CID141363893
Molecular FormulaC36H46O6
Molecular Weight574.76 g/mol
Exact Mass574.33
IUPAC Name[2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate
SMILESCCCCCCCCCCCC(CCC(Cc1ccccc1)OC(=O)c1ccc(O)cc1)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C36H46O6/c1-2-3-4-5-6-7-8-9-13-16-33(41-35(39)29-17-21-31(37)22-18-29)25-26-34(27-28-14-11-10-12-15-28)42-36(40)30-19-23-32(38)24-20-30/h10-12,14-15,17-24,33-34,37-38H,2-9,13,16,25-27H2,1H3
InChIKeyKZSDXTBSAXAHPC-UHFFFAOYSA-N
XLogP8.79
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
decan-4-yl benzoate
CID 13141769
octan-3-yl benzoate
CID 12820016
tridecan-5-yl 4-bromobenzoate
CID 603242
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
CID 11734566
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid
CID 175136277
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
6-hexoxyhexan-2-yl 4-hydroxybenzoate
CID 160563411

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate?
The IUPAC name of [2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate (CID 141363893) is [2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate.
What is the SMILES notation for [2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate?
The canonical SMILES for [2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate is CCCCCCCCCCCC(CCC(Cc1ccccc1)OC(=O)c1ccc(O)cc1)OC(=O)c1ccc(O)cc1.
What is the InChIKey of [2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate?
The InChIKey is KZSDXTBSAXAHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O6/c1-2-3-4-5-6-7-8-9-13-16-33(41-35(39)29-17-21-31(37)22-18-29)25-26-34(27-28-14-11-10-12-15-28)42-36(40)30-19-23-32(38)24-20-30/h10-12,14-15,17-24,33-34,37-38H,2-9,13,16,25-27H2,1H3.
What are the key properties of [2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate?
[2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate has a molecular weight of 574.76 g/mol, XLogP of 8.79, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate is sourced from PubChem (CID 141363893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).