3-(4-butoxybenzoyl)oxybenzoic acid

C18H18O5 — CID 54855226

IUPAC3-(4-butoxybenzoyl)oxybenzoic acid
SMILESCCCCOc1ccc(C(=O)Oc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H18O5/c1-2-3-11-22-15-9-7-13(8-10-15)18(21)23-16-6-4-5-14(12-16)17(19)20/h4-10,12H,2-3,11H2,1H3,(H,19,20)
InChIKeyXULCBLVJLPYFTN-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.78
Rot. Bonds7

About 3-(4-butoxybenzoyl)oxybenzoic acid

3-(4-butoxybenzoyl)oxybenzoic acid (PubChem CID 54855226) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-(4-butoxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name3-(4-butoxybenzoyl)oxybenzoic acid
PubChem CID54855226
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name3-(4-butoxybenzoyl)oxybenzoic acid
SMILESCCCCOc1ccc(C(=O)Oc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H18O5/c1-2-3-11-22-15-9-7-13(8-10-15)18(21)23-16-6-4-5-14(12-16)17(19)20/h4-10,12H,2-3,11H2,1H3,(H,19,20)
InChIKeyXULCBLVJLPYFTN-UHFFFAOYSA-N
XLogP3.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
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

3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
[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-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
CID 19881866
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxybenzoyl)oxybenzoic acid?
The IUPAC name of 3-(4-butoxybenzoyl)oxybenzoic acid (CID 54855226) is 3-(4-butoxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 3-(4-butoxybenzoyl)oxybenzoic acid?
The canonical SMILES for 3-(4-butoxybenzoyl)oxybenzoic acid is CCCCOc1ccc(C(=O)Oc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-(4-butoxybenzoyl)oxybenzoic acid?
The InChIKey is XULCBLVJLPYFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-2-3-11-22-15-9-7-13(8-10-15)18(21)23-16-6-4-5-14(12-16)17(19)20/h4-10,12H,2-3,11H2,1H3,(H,19,20).
What are the key properties of 3-(4-butoxybenzoyl)oxybenzoic acid?
3-(4-butoxybenzoyl)oxybenzoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 54855226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).