icosanedioic acid;propanedioic acid

C23H42O8 — CID 87463757

IUPACicosanedioic acid;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C(O)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H38O4.C3H4O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24;4-2(5)1-3(6)7/h1-18H2,(H,21,22)(H,23,24);1H2,(H,4,5)(H,6,7)
InChIKeyARFSGSDNMPQREB-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.72
Rot. Bonds21

About icosanedioic acid;propanedioic acid

icosanedioic acid;propanedioic acid (PubChem CID 87463757) has the molecular formula C23H42O8 and a molecular weight of 446.58 g/mol. Its IUPAC name is icosanedioic acid;propanedioic acid.

Molecular Properties

Compound Nameicosanedioic acid;propanedioic acid
PubChem CID87463757
Molecular FormulaC23H42O8
Molecular Weight446.58 g/mol
Exact Mass446.29
IUPAC Nameicosanedioic acid;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C(O)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H38O4.C3H4O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24;4-2(5)1-3(6)7/h1-18H2,(H,21,22)(H,23,24);1H2,(H,4,5)(H,6,7)
InChIKeyARFSGSDNMPQREB-UHFFFAOYSA-N
XLogP5.72
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octanedioic acid;propanedioic acid
CID 159733947
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
octadecanoic acid;propanedioic acid
CID 159340862
octanedioic acid;zinc
CID 87285694

Frequently Asked Questions

What is the IUPAC name of icosanedioic acid;propanedioic acid?
The IUPAC name of icosanedioic acid;propanedioic acid (CID 87463757) is icosanedioic acid;propanedioic acid.
What is the SMILES notation for icosanedioic acid;propanedioic acid?
The canonical SMILES for icosanedioic acid;propanedioic acid is O=C(O)CC(=O)O.O=C(O)CCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of icosanedioic acid;propanedioic acid?
The InChIKey is ARFSGSDNMPQREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4.C3H4O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24;4-2(5)1-3(6)7/h1-18H2,(H,21,22)(H,23,24);1H2,(H,4,5)(H,6,7).
What are the key properties of icosanedioic acid;propanedioic acid?
icosanedioic acid;propanedioic acid has a molecular weight of 446.58 g/mol, XLogP of 5.72, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for icosanedioic acid;propanedioic acid is sourced from PubChem (CID 87463757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).