3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid

C21H20O8 — CID 70459829

IUPAC3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)OCCCCCOC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C21H20O8/c22-18(23)14-6-4-8-16(12-14)20(26)28-10-2-1-3-11-29-21(27)17-9-5-7-15(13-17)19(24)25/h4-9,12-13H,1-3,10-11H2,(H,22,23)(H,24,25)
InChIKeyWGCRCKFUFHIHCB-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.27
Rot. Bonds10

About 3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid

3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid (PubChem CID 70459829) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is 3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
PubChem CID70459829
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)OCCCCCOC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C21H20O8/c22-18(23)14-6-4-8-16(12-14)20(26)28-10-2-1-3-11-29-21(27)17-9-5-7-15(13-17)19(24)25/h4-9,12-13H,1-3,10-11H2,(H,22,23)(H,24,25)
InChIKeyWGCRCKFUFHIHCB-UHFFFAOYSA-N
XLogP3.27
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
CID 87059340
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid?
The IUPAC name of 3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid (CID 70459829) is 3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid.
What is the SMILES notation for 3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid?
The canonical SMILES for 3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid is O=C(O)c1cccc(C(=O)OCCCCCOC(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid?
The InChIKey is WGCRCKFUFHIHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O8/c22-18(23)14-6-4-8-16(12-14)20(26)28-10-2-1-3-11-29-21(27)17-9-5-7-15(13-17)19(24)25/h4-9,12-13H,1-3,10-11H2,(H,22,23)(H,24,25).
What are the key properties of 3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid?
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid has a molecular weight of 400.38 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid is sourced from PubChem (CID 70459829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).