bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid

C21H36O16 — CID 175038974

IUPACbis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid
SMILESO=C(CCC(=O)OCCO)OCCO.O=C(CCC(=O)OCCO)OCCO.O=C(O)CCCC(=O)O
InChIInChI=1S/2C8H14O6.C5H8O4/c2*9-3-5-13-7(11)1-2-8(12)14-6-4-10;6-4(7)2-1-3-5(8)9/h2*9-10H,1-6H2;1-3H2,(H,6,7)(H,8,9)
InChIKeyDHKQIWHRHXNEFM-UHFFFAOYSA-N
MW544.50 g/mol
LogP-2.00
Rot. Bonds18

About bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid

bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid (PubChem CID 175038974) has the molecular formula C21H36O16 and a molecular weight of 544.50 g/mol. Its IUPAC name is bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid.

Molecular Properties

Compound Namebis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid
PubChem CID175038974
Molecular FormulaC21H36O16
Molecular Weight544.50 g/mol
Exact Mass544.20
IUPAC Namebis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid
SMILESO=C(CCC(=O)OCCO)OCCO.O=C(CCC(=O)OCCO)OCCO.O=C(O)CCCC(=O)O
InChIInChI=1S/2C8H14O6.C5H8O4/c2*9-3-5-13-7(11)1-2-8(12)14-6-4-10;6-4(7)2-1-3-5(8)9/h2*9-10H,1-6H2;1-3H2,(H,6,7)(H,8,9)
InChIKeyDHKQIWHRHXNEFM-UHFFFAOYSA-N
XLogP-2.00
TPSA260.72 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 5-2.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
CID 174751438
bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid
CID 174534613
5-(22-hydroxydocosoxy)-5-oxopentanoic acid
CID 102355782
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene
CID 87901031
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
bis(2-hydroxyethyl) heptanedioate
CID 58519890
bis(2-hydroxyethyl) decanedioate
CID 14094566
5-butoxy-5-oxopentanoic acid;ethane-1,2-diol
CID 174901501
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
5-(2-hydroxyethoxy)-5-oxopentanoic acid;piperidine-2,6-dione
CID 175340488
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375

Frequently Asked Questions

What is the IUPAC name of bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid?
The IUPAC name of bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid (CID 175038974) is bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid.
What is the SMILES notation for bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid?
The canonical SMILES for bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid is O=C(CCC(=O)OCCO)OCCO.O=C(CCC(=O)OCCO)OCCO.O=C(O)CCCC(=O)O.
What is the InChIKey of bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid?
The InChIKey is DHKQIWHRHXNEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O6.C5H8O4/c2*9-3-5-13-7(11)1-2-8(12)14-6-4-10;6-4(7)2-1-3-5(8)9/h2*9-10H,1-6H2;1-3H2,(H,6,7)(H,8,9).
What are the key properties of bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid?
bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid has a molecular weight of 544.50 g/mol, XLogP of -2.00, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid is sourced from PubChem (CID 175038974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).