bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid

C37H52O24 — CID 174936379

IUPACbis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
SMILESO=C(O)CCC(=O)OC(=O)CCCCCCC(=O)OC(=O)CCC(=O)O.O=C(O)CCC(=O)OC(=O)CCCCCCC(=O)OC(=O)CCC(=O)O.O=C(O)CCCC(=O)O
InChIInChI=1S/2C16H22O10.C5H8O4/c2*17-11(18)7-9-15(23)25-13(21)5-3-1-2-4-6-14(22)26-16(24)10-8-12(19)20;6-4(7)2-1-3-5(8)9/h2*1-10H2,(H,17,18)(H,19,20);1-3H2,(H,6,7)(H,8,9)
InChIKeyGKRYWUMHWZJBFC-UHFFFAOYSA-N
MW880.80 g/mol
LogP2.72
Rot. Bonds30

About bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid

bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid (PubChem CID 174936379) has the molecular formula C37H52O24 and a molecular weight of 880.80 g/mol. Its IUPAC name is bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid.

Molecular Properties

Compound Namebis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
PubChem CID174936379
Molecular FormulaC37H52O24
Molecular Weight880.80 g/mol
Exact Mass880.28
IUPAC Namebis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
SMILESO=C(O)CCC(=O)OC(=O)CCCCCCC(=O)OC(=O)CCC(=O)O.O=C(O)CCC(=O)OC(=O)CCCCCCC(=O)OC(=O)CCC(=O)O.O=C(O)CCCC(=O)O
InChIInChI=1S/2C16H22O10.C5H8O4/c2*17-11(18)7-9-15(23)25-13(21)5-3-1-2-4-6-14(22)26-16(24)10-8-12(19)20;6-4(7)2-1-3-5(8)9/h2*1-10H2,(H,17,18)(H,19,20);1-3H2,(H,6,7)(H,8,9)
InChIKeyGKRYWUMHWZJBFC-UHFFFAOYSA-N
XLogP2.72
TPSA397.28 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.80
LogP ≤ 52.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol
CID 175232366
4-dodecanoyloxy-4-oxobutanoic acid
CID 18175857
9-[2-(8-carboxyoctanoyloxy)-2-oxoacetyl]oxy-9-oxononanoic acid
CID 175494360
9-decanoyloxy-9-oxononanoic acid
CID 170637743
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
9-(2-aminoacetyl)oxy-9-oxononanoic acid
CID 174767814
5-[4-[5-[(Z)-4-[5-[4-(4-carboxybutanoyloxy)-4-oxobutanoyl]oxy-5-oxopentanoyl]oxy-4-oxobut-2-enoyl]oxy-5-oxopentanoyl]oxy-4-oxobutanoyl]oxy-5-oxopentanoic acid
CID 88689288

Frequently Asked Questions

What is the IUPAC name of bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid?
The IUPAC name of bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid (CID 174936379) is bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid.
What is the SMILES notation for bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid?
The canonical SMILES for bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid is O=C(O)CCC(=O)OC(=O)CCCCCCC(=O)OC(=O)CCC(=O)O.O=C(O)CCC(=O)OC(=O)CCCCCCC(=O)OC(=O)CCC(=O)O.O=C(O)CCCC(=O)O.
What is the InChIKey of bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid?
The InChIKey is GKRYWUMHWZJBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22O10.C5H8O4/c2*17-11(18)7-9-15(23)25-13(21)5-3-1-2-4-6-14(22)26-16(24)10-8-12(19)20;6-4(7)2-1-3-5(8)9/h2*1-10H2,(H,17,18)(H,19,20);1-3H2,(H,6,7)(H,8,9).
What are the key properties of bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid?
bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid has a molecular weight of 880.80 g/mol, XLogP of 2.72, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid is sourced from PubChem (CID 174936379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).