4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride

C29H31ClO6 — CID 67781313

IUPAC4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1.Cl
InChIInChI=1S/C29H30O6.ClH/c1-2-3-4-5-6-7-8-21-9-11-23(12-10-21)28(32)35-26-19-15-24(16-20-26)29(33)34-25-17-13-22(14-18-25)27(30)31;/h9-20H,2-8H2,1H3,(H,30,31);1H
InChIKeyZTAHHGCXBSPESP-UHFFFAOYSA-N
MW511.01 g/mol
LogP7.15
Rot. Bonds12

About 4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride

4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride (PubChem CID 67781313) has the molecular formula C29H31ClO6 and a molecular weight of 511.01 g/mol. Its IUPAC name is 4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
PubChem CID67781313
Molecular FormulaC29H31ClO6
Molecular Weight511.01 g/mol
Exact Mass510.18
IUPAC Name4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1.Cl
InChIInChI=1S/C29H30O6.ClH/c1-2-3-4-5-6-7-8-21-9-11-23(12-10-21)28(32)35-26-19-15-24(16-20-26)29(33)34-25-17-13-22(14-18-25)27(30)31;/h9-20H,2-8H2,1H3,(H,30,31);1H
InChIKeyZTAHHGCXBSPESP-UHFFFAOYSA-N
XLogP7.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.01
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
phenyl 4-octadecylbenzoate
CID 23321542
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate
CID 20688225
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
pentakis((4-sulfanylphenyl) 4-hexylbenzoate);pentahydrofluoride
CID 173376215

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride?
The IUPAC name of 4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride (CID 67781313) is 4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride.
What is the SMILES notation for 4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride?
The canonical SMILES for 4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride is CCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1.Cl.
What is the InChIKey of 4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride?
The InChIKey is ZTAHHGCXBSPESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O6.ClH/c1-2-3-4-5-6-7-8-21-9-11-23(12-10-21)28(32)35-26-19-15-24(16-20-26)29(33)34-25-17-13-22(14-18-25)27(30)31;/h9-20H,2-8H2,1H3,(H,30,31);1H.
What are the key properties of 4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride?
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride has a molecular weight of 511.01 g/mol, XLogP of 7.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride is sourced from PubChem (CID 67781313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).