3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid

C20H18O8 — CID 22226160

IUPAC3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)OCCCCOC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H18O8/c21-17(22)13-5-3-7-15(11-13)19(25)27-9-1-2-10-28-20(26)16-8-4-6-14(12-16)18(23)24/h3-8,11-12H,1-2,9-10H2,(H,21,22)(H,23,24)
InChIKeyDVVLUEOACWHMSU-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.88
Rot. Bonds9

About 3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid

3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid (PubChem CID 22226160) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is 3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
PubChem CID22226160
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)OCCCCOC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H18O8/c21-17(22)13-5-3-7-15(11-13)19(25)27-9-1-2-10-28-20(26)16-8-4-6-14(12-16)18(23)24/h3-8,11-12H,1-2,9-10H2,(H,21,22)(H,23,24)
InChIKeyDVVLUEOACWHMSU-UHFFFAOYSA-N
XLogP2.88
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.88
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-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
CID 87059340
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid?
The IUPAC name of 3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid (CID 22226160) is 3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid.
What is the SMILES notation for 3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid?
The canonical SMILES for 3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid is O=C(O)c1cccc(C(=O)OCCCCOC(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid?
The InChIKey is DVVLUEOACWHMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8/c21-17(22)13-5-3-7-15(11-13)19(25)27-9-1-2-10-28-20(26)16-8-4-6-14(12-16)18(23)24/h3-8,11-12H,1-2,9-10H2,(H,21,22)(H,23,24).
What are the key properties of 3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid?
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid has a molecular weight of 386.36 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid is sourced from PubChem (CID 22226160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).