6,8-dioxotridecanedioic acid

C13H20O6 — CID 59648927

IUPAC6,8-dioxotridecanedioic acid
SMILESO=C(O)CCCCC(=O)CC(=O)CCCCC(=O)O
InChIInChI=1S/C13H20O6/c14-10(5-1-3-7-12(16)17)9-11(15)6-2-4-8-13(18)19/h1-9H2,(H,16,17)(H,18,19)
InChIKeyFBWCUISBRMRCRC-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.80
Rot. Bonds12

About 6,8-dioxotridecanedioic acid

6,8-dioxotridecanedioic acid (PubChem CID 59648927) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 6,8-dioxotridecanedioic acid.

Molecular Properties

Compound Name6,8-dioxotridecanedioic acid
PubChem CID59648927
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name6,8-dioxotridecanedioic acid
SMILESO=C(O)CCCCC(=O)CC(=O)CCCCC(=O)O
InChIInChI=1S/C13H20O6/c14-10(5-1-3-7-12(16)17)9-11(15)6-2-4-8-13(18)19/h1-9H2,(H,16,17)(H,18,19)
InChIKeyFBWCUISBRMRCRC-UHFFFAOYSA-N
XLogP1.80
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
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

6,8-dioxododecanoic acid
CID 88561776
16,18-dioxoheptacosanoic acid
CID 101056958
3,16-dioxooctadecanedioic acid
CID 22644280
5,7-dioxo-7-sulfanylheptanoic acid
CID 88891580
azane;hexanedioic acid
CID 14323449
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010

Frequently Asked Questions

What is the IUPAC name of 6,8-dioxotridecanedioic acid?
The IUPAC name of 6,8-dioxotridecanedioic acid (CID 59648927) is 6,8-dioxotridecanedioic acid.
What is the SMILES notation for 6,8-dioxotridecanedioic acid?
The canonical SMILES for 6,8-dioxotridecanedioic acid is O=C(O)CCCCC(=O)CC(=O)CCCCC(=O)O.
What is the InChIKey of 6,8-dioxotridecanedioic acid?
The InChIKey is FBWCUISBRMRCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c14-10(5-1-3-7-12(16)17)9-11(15)6-2-4-8-13(18)19/h1-9H2,(H,16,17)(H,18,19).
What are the key properties of 6,8-dioxotridecanedioic acid?
6,8-dioxotridecanedioic acid has a molecular weight of 272.30 g/mol, XLogP of 1.80, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dioxotridecanedioic acid is sourced from PubChem (CID 59648927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).