5-methyl-3,7-dioxononanedioic acid

C10H14O6 — CID 23344572

IUPAC5-methyl-3,7-dioxononanedioic acid
SMILESCC(CC(=O)CC(=O)O)CC(=O)CC(=O)O
InChIInChI=1S/C10H14O6/c1-6(2-7(11)4-9(13)14)3-8(12)5-10(15)16/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyYPHNBVARBFSRAZ-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.49
Rot. Bonds8

About 5-methyl-3,7-dioxononanedioic acid

5-methyl-3,7-dioxononanedioic acid (PubChem CID 23344572) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 5-methyl-3,7-dioxononanedioic acid.

Molecular Properties

Compound Name5-methyl-3,7-dioxononanedioic acid
PubChem CID23344572
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name5-methyl-3,7-dioxononanedioic acid
SMILESCC(CC(=O)CC(=O)O)CC(=O)CC(=O)O
InChIInChI=1S/C10H14O6/c1-6(2-7(11)4-9(13)14)3-8(12)5-10(15)16/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyYPHNBVARBFSRAZ-UHFFFAOYSA-N
XLogP0.49
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid
CID 87405277
5-methylnonane-3,7-dione
CID 58421184
strontium;hydride;3-methylpentanedioic acid
CID 173490798
6-methyl-3,5-dioxoheptanoic acid;silver
CID 159846801
4-(1-hydroxyethylamino)-3-oxobutanoic acid
CID 88752581
hydrazine;3-oxopentanedioic acid
CID 175290399
(3R)-5-amino-3-methyl-5-oxopentanoic acid
CID 55285544
2-hydroxypropanoic acid;propanedioic acid
CID 87923632
CID 90459779
CID 90459779
(5S)-6-acetyloxy-5-hydroxy-3-oxohexanoic acid
CID 150789259
methanol;propanedioic acid
CID 87156965
(6R)-6-methylnonane-2,4-dione
CID 98210989

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,7-dioxononanedioic acid?
The IUPAC name of 5-methyl-3,7-dioxononanedioic acid (CID 23344572) is 5-methyl-3,7-dioxononanedioic acid.
What is the SMILES notation for 5-methyl-3,7-dioxononanedioic acid?
The canonical SMILES for 5-methyl-3,7-dioxononanedioic acid is CC(CC(=O)CC(=O)O)CC(=O)CC(=O)O.
What is the InChIKey of 5-methyl-3,7-dioxononanedioic acid?
The InChIKey is YPHNBVARBFSRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-6(2-7(11)4-9(13)14)3-8(12)5-10(15)16/h6H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-methyl-3,7-dioxononanedioic acid?
5-methyl-3,7-dioxononanedioic acid has a molecular weight of 230.22 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,7-dioxononanedioic acid is sourced from PubChem (CID 23344572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).