3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid

C31H34O7 — CID 146037895

IUPAC3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C31H34O7/c1-2-3-4-5-6-7-8-9-21-36-26-17-13-23(14-18-26)30(34)37-27-19-15-24(16-20-27)31(35)38-28-12-10-11-25(22-28)29(32)33/h10-20,22H,2-9,21H2,1H3,(H,32,33)
InChIKeyDKLGBEZSYKTRTH-UHFFFAOYSA-N
MW518.61 g/mol
LogP7.34
Rot. Bonds15

About 3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid

3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid (PubChem CID 146037895) has the molecular formula C31H34O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid.

Molecular Properties

Compound Name3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
PubChem CID146037895
Molecular FormulaC31H34O7
Molecular Weight518.61 g/mol
Exact Mass518.23
IUPAC Name3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C31H34O7/c1-2-3-4-5-6-7-8-9-21-36-26-17-13-23(14-18-26)30(34)37-27-19-15-24(16-20-27)31(35)38-28-12-10-11-25(22-28)29(32)33/h10-20,22H,2-9,21H2,1H3,(H,32,33)
InChIKeyDKLGBEZSYKTRTH-UHFFFAOYSA-N
XLogP7.34
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 57.34
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

3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
CID 19881866
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid?
The IUPAC name of 3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid (CID 146037895) is 3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid.
What is the SMILES notation for 3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid?
The canonical SMILES for 3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid?
The InChIKey is DKLGBEZSYKTRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O7/c1-2-3-4-5-6-7-8-9-21-36-26-17-13-23(14-18-26)30(34)37-27-19-15-24(16-20-27)31(35)38-28-12-10-11-25(22-28)29(32)33/h10-20,22H,2-9,21H2,1H3,(H,32,33).
What are the key properties of 3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid?
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid has a molecular weight of 518.61 g/mol, XLogP of 7.34, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid is sourced from PubChem (CID 146037895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).