2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid

C44H42O17 — CID 162518500

IUPAC2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid
SMILESCCC(COCC(CC)(COC(=O)c1ccccc1C(=O)O)COC(=O)c1ccccc1C(=O)O)(COC(=O)c1ccccc1C(=O)O)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C44H42O17/c1-3-43(23-58-39(53)31-17-9-5-13-27(31)35(45)46,24-59-40(54)32-18-10-6-14-28(32)36(47)48)21-57-22-44(4-2,25-60-41(55)33-19-11-7-15-29(33)37(49)50)26-61-42(56)34-20-12-8-16-30(34)38(51)52/h5-20H,3-4,21-26H2,1-2H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeySATOAPWWOFISRU-UHFFFAOYSA-N
MW842.80 g/mol
LogP6.02
Rot. Bonds22

About 2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid

2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid (PubChem CID 162518500) has the molecular formula C44H42O17 and a molecular weight of 842.80 g/mol. Its IUPAC name is 2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid
PubChem CID162518500
Molecular FormulaC44H42O17
Molecular Weight842.80 g/mol
Exact Mass842.24
IUPAC Name2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid
SMILESCCC(COCC(CC)(COC(=O)c1ccccc1C(=O)O)COC(=O)c1ccccc1C(=O)O)(COC(=O)c1ccccc1C(=O)O)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C44H42O17/c1-3-43(23-58-39(53)31-17-9-5-13-27(31)35(45)46,24-59-40(54)32-18-10-6-14-28(32)36(47)48)21-57-22-44(4-2,25-60-41(55)33-19-11-7-15-29(33)37(49)50)26-61-42(56)34-20-12-8-16-30(34)38(51)52/h5-20H,3-4,21-26H2,1-2H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeySATOAPWWOFISRU-UHFFFAOYSA-N
XLogP6.02
TPSA263.63 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.80
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 70595915
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 58658121
2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen
CID 178047653
2-[2-(2-methyl-2-methylphosphanylbutanoyl)oxyethoxycarbonyl]benzoic acid
CID 144906587
[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate
CID 54498561
butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 159232448

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid?
The IUPAC name of 2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid (CID 162518500) is 2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid?
The canonical SMILES for 2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid is CCC(COCC(CC)(COC(=O)c1ccccc1C(=O)O)COC(=O)c1ccccc1C(=O)O)(COC(=O)c1ccccc1C(=O)O)COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid?
The InChIKey is SATOAPWWOFISRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O17/c1-3-43(23-58-39(53)31-17-9-5-13-27(31)35(45)46,24-59-40(54)32-18-10-6-14-28(32)36(47)48)21-57-22-44(4-2,25-60-41(55)33-19-11-7-15-29(33)37(49)50)26-61-42(56)34-20-12-8-16-30(34)38(51)52/h5-20H,3-4,21-26H2,1-2H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid?
2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid has a molecular weight of 842.80 g/mol, XLogP of 6.02, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid is sourced from PubChem (CID 162518500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).