5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid

C33H52O20 — CID 59663978

IUPAC5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid
SMILESO=COCCCC(=O)OCCOCC(COCCOC(=O)CCCC(=O)O)(COCCOC(=O)CCCC(=O)O)COCCOC(=O)CCCC(=O)O
InChIInChI=1S/C33H52O20/c34-25-49-12-4-11-32(44)53-20-16-48-24-33(21-45-13-17-50-29(41)8-1-5-26(35)36,22-46-14-18-51-30(42)9-2-6-27(37)38)23-47-15-19-52-31(43)10-3-7-28(39)40/h25H,1-24H2,(H,35,36)(H,37,38)(H,39,40)
InChIKeyPZKVGFFWHZAUJG-UHFFFAOYSA-N
MW768.76 g/mol
LogP0.93
Rot. Bonds37

About 5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid

5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid (PubChem CID 59663978) has the molecular formula C33H52O20 and a molecular weight of 768.76 g/mol. Its IUPAC name is 5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid
PubChem CID59663978
Molecular FormulaC33H52O20
Molecular Weight768.76 g/mol
Exact Mass768.31
IUPAC Name5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid
SMILESO=COCCCC(=O)OCCOCC(COCCOC(=O)CCCC(=O)O)(COCCOC(=O)CCCC(=O)O)COCCOC(=O)CCCC(=O)O
InChIInChI=1S/C33H52O20/c34-25-49-12-4-11-32(44)53-20-16-48-24-33(21-45-13-17-50-29(41)8-1-5-26(35)36,22-46-14-18-51-30(42)9-2-6-27(37)38)23-47-15-19-52-31(43)10-3-7-28(39)40/h25H,1-24H2,(H,35,36)(H,37,38)(H,39,40)
InChIKeyPZKVGFFWHZAUJG-UHFFFAOYSA-N
XLogP0.93
TPSA280.32 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.76
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[2-(5-carboxypentanoyloxy)ethoxy]ethoxy]-6-oxohexanoic acid
CID 88544057
4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid
CID 59035262
2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate
CID 153484413
2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
CID 126605357
5-[2-(2-methylprop-1-enoxy)ethoxy]-5-oxopentanoic acid
CID 150693955
8-formyloxyoctanoic acid
CID 123773402
6-formyloxyhexanoic acid
CID 15269375
9-[2-(2-aminoethoxy)ethoxy]-9-oxononanoic acid
CID 154032087
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
6-(2-ethoxyethoxy)-6-oxohexanoic acid
CID 22169586
2,2,2-trichloroethyl 6-formyloxyhexanoate
CID 10946245
6-[2-(2,2-dibutoxy-2-ethoxyethoxy)ethoxy]-6-oxohexanoic acid
CID 87209999

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid (CID 59663978) is 5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid is O=COCCCC(=O)OCCOCC(COCCOC(=O)CCCC(=O)O)(COCCOC(=O)CCCC(=O)O)COCCOC(=O)CCCC(=O)O.
What is the InChIKey of 5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid?
The InChIKey is PZKVGFFWHZAUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O20/c34-25-49-12-4-11-32(44)53-20-16-48-24-33(21-45-13-17-50-29(41)8-1-5-26(35)36,22-46-14-18-51-30(42)9-2-6-27(37)38)23-47-15-19-52-31(43)10-3-7-28(39)40/h25H,1-24H2,(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid?
5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid has a molecular weight of 768.76 g/mol, XLogP of 0.93, 37 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,2-bis[2-(4-carboxybutanoyloxy)ethoxymethyl]-3-[2-(4-formyloxybutanoyloxy)ethoxy]propoxy]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 59663978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).