2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid

C26H31BrO6 — CID 56621486

IUPAC2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid
SMILESO=C(CCCCCCCCCCCBr)Oc1ccc(C(=O)Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H31BrO6/c27-19-11-7-5-3-1-2-4-6-8-14-24(28)32-21-17-15-20(16-18-21)26(31)33-23-13-10-9-12-22(23)25(29)30/h9-10,12-13,15-18H,1-8,11,14,19H2,(H,29,30)
InChIKeyNQFABSGNPDVETP-UHFFFAOYSA-N
MW519.43 g/mol
LogP6.81
Rot. Bonds15

About 2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid

2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid (PubChem CID 56621486) has the molecular formula C26H31BrO6 and a molecular weight of 519.43 g/mol. Its IUPAC name is 2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid
PubChem CID56621486
Molecular FormulaC26H31BrO6
Molecular Weight519.43 g/mol
Exact Mass518.13
IUPAC Name2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid
SMILESO=C(CCCCCCCCCCCBr)Oc1ccc(C(=O)Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H31BrO6/c27-19-11-7-5-3-1-2-4-6-8-14-24(28)32-21-17-15-20(16-18-21)26(31)33-23-13-10-9-12-22(23)25(29)30/h9-10,12-13,15-18H,1-8,11,14,19H2,(H,29,30)
InChIKeyNQFABSGNPDVETP-UHFFFAOYSA-N
XLogP6.81
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromohexanoyloxy)benzoic acid
CID 91612936
bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate
CID 100930737
benzyl 4-(12-bromododecanoyloxy)benzoate
CID 139781199
2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
CID 19920818
diphenyl nonanedioate
CID 18428919
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
4-(9-oxo-9-phenoxynonoxy)benzoic acid
CID 168826259
[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate
CID 18443744
[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
CID 156684140
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
50-oxo-50-phenoxypentacontanoic acid
CID 139682644

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid?
The IUPAC name of 2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid (CID 56621486) is 2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid.
What is the SMILES notation for 2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid?
The canonical SMILES for 2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid is O=C(CCCCCCCCCCCBr)Oc1ccc(C(=O)Oc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid?
The InChIKey is NQFABSGNPDVETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrO6/c27-19-11-7-5-3-1-2-4-6-8-14-24(28)32-21-17-15-20(16-18-21)26(31)33-23-13-10-9-12-22(23)25(29)30/h9-10,12-13,15-18H,1-8,11,14,19H2,(H,29,30).
What are the key properties of 2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid?
2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid has a molecular weight of 519.43 g/mol, XLogP of 6.81, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid is sourced from PubChem (CID 56621486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).