4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid

C38H58O7 — CID 102424803

IUPAC4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
SMILESCCCCCCCCOc1cc(C(=O)Oc2ccc(C(=O)O)cc2)cc(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C38H58O7/c1-4-7-10-13-16-19-26-42-34-29-32(38(41)45-33-24-22-31(23-25-33)37(39)40)30-35(43-27-20-17-14-11-8-5-2)36(34)44-28-21-18-15-12-9-6-3/h22-25,29-30H,4-21,26-28H2,1-3H3,(H,39,40)
InChIKeyIOYYLJRERCSSKZ-UHFFFAOYSA-N
MW626.88 g/mol
LogP10.82
Rot. Bonds27

About 4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid

4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid (PubChem CID 102424803) has the molecular formula C38H58O7 and a molecular weight of 626.88 g/mol. Its IUPAC name is 4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
PubChem CID102424803
Molecular FormulaC38H58O7
Molecular Weight626.88 g/mol
Exact Mass626.42
IUPAC Name4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
SMILESCCCCCCCCOc1cc(C(=O)Oc2ccc(C(=O)O)cc2)cc(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C38H58O7/c1-4-7-10-13-16-19-26-42-34-29-32(38(41)45-33-24-22-31(23-25-33)37(39)40)30-35(43-27-20-17-14-11-8-5-2)36(34)44-28-21-18-15-12-9-6-3/h22-25,29-30H,4-21,26-28H2,1-3H3,(H,39,40)
InChIKeyIOYYLJRERCSSKZ-UHFFFAOYSA-N
XLogP10.82
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 102089189
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid
CID 86243283
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate
CID 102491957
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate
CID 102491953

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid?
The IUPAC name of 4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid (CID 102424803) is 4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid?
The canonical SMILES for 4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid is CCCCCCCCOc1cc(C(=O)Oc2ccc(C(=O)O)cc2)cc(OCCCCCCCC)c1OCCCCCCCC.
What is the InChIKey of 4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid?
The InChIKey is IOYYLJRERCSSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O7/c1-4-7-10-13-16-19-26-42-34-29-32(38(41)45-33-24-22-31(23-25-33)37(39)40)30-35(43-27-20-17-14-11-8-5-2)36(34)44-28-21-18-15-12-9-6-3/h22-25,29-30H,4-21,26-28H2,1-3H3,(H,39,40).
What are the key properties of 4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid?
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid has a molecular weight of 626.88 g/mol, XLogP of 10.82, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 102424803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).