6,8-dioxododecanoic acid

C12H20O4 — CID 88561776

IUPAC6,8-dioxododecanoic acid
SMILESCCCCC(=O)CC(=O)CCCCC(=O)O
InChIInChI=1S/C12H20O4/c1-2-3-6-10(13)9-11(14)7-4-5-8-12(15)16/h2-9H2,1H3,(H,15,16)
InChIKeySKFUZUIONVIKTR-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.35
Rot. Bonds10

About 6,8-dioxododecanoic acid

6,8-dioxododecanoic acid (PubChem CID 88561776) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 6,8-dioxododecanoic acid.

Molecular Properties

Compound Name6,8-dioxododecanoic acid
PubChem CID88561776
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name6,8-dioxododecanoic acid
SMILESCCCCC(=O)CC(=O)CCCCC(=O)O
InChIInChI=1S/C12H20O4/c1-2-3-6-10(13)9-11(14)7-4-5-8-12(15)16/h2-9H2,1H3,(H,15,16)
InChIKeySKFUZUIONVIKTR-UHFFFAOYSA-N
XLogP2.35
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

16,18-dioxoheptacosanoic acid
CID 101056958
6,8-dioxotridecanedioic acid
CID 59648927
7-oxopentadecanoic acid
CID 14454467
CID 57488644
CID 57488644
heptacosane-10,12-dione
CID 14235516
lanthanum;pentanoic acid
CID 88604988
CID 159436476
CID 159436476
pentanoic acid;silver
CID 87285302
ethane;pentanoic acid
CID 142198531
pentanoic acid;stannane
CID 173249748
6-oxononanoic acid
CID 5282981
4,7-dioxoundecanoic acid
CID 165359282

Frequently Asked Questions

What is the IUPAC name of 6,8-dioxododecanoic acid?
The IUPAC name of 6,8-dioxododecanoic acid (CID 88561776) is 6,8-dioxododecanoic acid.
What is the SMILES notation for 6,8-dioxododecanoic acid?
The canonical SMILES for 6,8-dioxododecanoic acid is CCCCC(=O)CC(=O)CCCCC(=O)O.
What is the InChIKey of 6,8-dioxododecanoic acid?
The InChIKey is SKFUZUIONVIKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-6-10(13)9-11(14)7-4-5-8-12(15)16/h2-9H2,1H3,(H,15,16).
What are the key properties of 6,8-dioxododecanoic acid?
6,8-dioxododecanoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dioxododecanoic acid is sourced from PubChem (CID 88561776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).