4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid

C20H22O5 — CID 57269652

IUPAC4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)OCCCCCCO)cc2)cc1
InChIInChI=1S/C20H22O5/c21-13-3-1-2-4-14-25-20(24)18-11-7-16(8-12-18)15-5-9-17(10-6-15)19(22)23/h5-12,21H,1-4,13-14H2,(H,22,23)
InChIKeySWZQLSBOUQFAPL-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.76
Rot. Bonds9

About 4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid

4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid (PubChem CID 57269652) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
PubChem CID57269652
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)OCCCCCCO)cc2)cc1
InChIInChI=1S/C20H22O5/c21-13-3-1-2-4-14-25-20(24)18-11-7-16(8-12-18)15-5-9-17(10-6-15)19(22)23/h5-12,21H,1-4,13-14H2,(H,22,23)
InChIKeySWZQLSBOUQFAPL-UHFFFAOYSA-N
XLogP3.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
10-hydroxydecyl 4-(2-phenylphenyl)benzoate
CID 139650314
16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
CID 139650319
4-[4-(2-aminoethoxycarbonyl)phenyl]benzoic acid
CID 139668907
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
4-hydroxybutyl 4-formylbenzoate
CID 88931744
2-hydroxyethyl 4-(6-hydroxyhexoxy)benzoate
CID 126733121
6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
CID 170523791

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid (CID 57269652) is 4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(C(=O)OCCCCCCO)cc2)cc1.
What is the InChIKey of 4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid?
The InChIKey is SWZQLSBOUQFAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c21-13-3-1-2-4-14-25-20(24)18-11-7-16(8-12-18)15-5-9-17(10-6-15)19(22)23/h5-12,21H,1-4,13-14H2,(H,22,23).
What are the key properties of 4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid?
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid has a molecular weight of 342.39 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid is sourced from PubChem (CID 57269652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).