bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid

C42H62O24 — CID 135365156

IUPACbis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
SMILESO=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)OC(=O)CCCCC(=O)OC(=O)CCCCC(=O)O.O=C(O)CCCCC(=O)OC(=O)CCCCC(=O)OC(=O)CCCCC(=O)O
InChIInChI=1S/2C18H26O10.C6H10O4/c2*19-13(20)7-1-3-9-15(23)27-17(25)11-5-6-12-18(26)28-16(24)10-4-2-8-14(21)22;7-5(8)3-1-2-4-6(9)10/h2*1-12H2,(H,19,20)(H,21,22);1-4H2,(H,7,8)(H,9,10)
InChIKeyUBAZDMDCLAMQKN-UHFFFAOYSA-N
MW950.93 g/mol
LogP4.67
Rot. Bonds35

About bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid

bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid (PubChem CID 135365156) has the molecular formula C42H62O24 and a molecular weight of 950.93 g/mol. Its IUPAC name is bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid.

Molecular Properties

Compound Namebis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
PubChem CID135365156
Molecular FormulaC42H62O24
Molecular Weight950.93 g/mol
Exact Mass950.36
IUPAC Namebis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
SMILESO=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)OC(=O)CCCCC(=O)OC(=O)CCCCC(=O)O.O=C(O)CCCCC(=O)OC(=O)CCCCC(=O)OC(=O)CCCCC(=O)O
InChIInChI=1S/2C18H26O10.C6H10O4/c2*19-13(20)7-1-3-9-15(23)27-17(25)11-5-6-12-18(26)28-16(24)10-4-2-8-14(21)22;7-5(8)3-1-2-4-6(9)10/h2*1-12H2,(H,19,20)(H,21,22);1-4H2,(H,7,8)(H,9,10)
InChIKeyUBAZDMDCLAMQKN-UHFFFAOYSA-N
XLogP4.67
TPSA397.28 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.93
LogP ≤ 54.67
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
10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol
CID 175232366
bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
CID 174936379
9-[2-(8-carboxyoctanoyloxy)-2-oxoacetyl]oxy-9-oxononanoic acid
CID 175494360
9-decanoyloxy-9-oxononanoic acid
CID 170637743
9-(2-aminoacetyl)oxy-9-oxononanoic acid
CID 174767814
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)
CID 162122865
5-carbamoyloxy-5-oxopentanoic acid
CID 175080564

Frequently Asked Questions

What is the IUPAC name of bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid?
The IUPAC name of bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid (CID 135365156) is bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid.
What is the SMILES notation for bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid?
The canonical SMILES for bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid is O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)OC(=O)CCCCC(=O)OC(=O)CCCCC(=O)O.O=C(O)CCCCC(=O)OC(=O)CCCCC(=O)OC(=O)CCCCC(=O)O.
What is the InChIKey of bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid?
The InChIKey is UBAZDMDCLAMQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H26O10.C6H10O4/c2*19-13(20)7-1-3-9-15(23)27-17(25)11-5-6-12-18(26)28-16(24)10-4-2-8-14(21)22;7-5(8)3-1-2-4-6(9)10/h2*1-12H2,(H,19,20)(H,21,22);1-4H2,(H,7,8)(H,9,10).
What are the key properties of bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid?
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid has a molecular weight of 950.93 g/mol, XLogP of 4.67, 35 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid is sourced from PubChem (CID 135365156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).