2,6-dimethyl-4-oxoheptanedioic acid

C9H14O5 — CID 19810818

IUPAC2,6-dimethyl-4-oxoheptanedioic acid
SMILESCC(CC(=O)CC(C)C(=O)O)C(=O)O
InChIInChI=1S/C9H14O5/c1-5(8(11)12)3-7(10)4-6(2)9(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyMRKHNSYEVJEWLC-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.78
Rot. Bonds6

About 2,6-dimethyl-4-oxoheptanedioic acid

2,6-dimethyl-4-oxoheptanedioic acid (PubChem CID 19810818) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2,6-dimethyl-4-oxoheptanedioic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-oxoheptanedioic acid
PubChem CID19810818
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2,6-dimethyl-4-oxoheptanedioic acid
SMILESCC(CC(=O)CC(C)C(=O)O)C(=O)O
InChIInChI=1S/C9H14O5/c1-5(8(11)12)3-7(10)4-6(2)9(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyMRKHNSYEVJEWLC-UHFFFAOYSA-N
XLogP0.78
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-amino-2-methyl-4-oxopentanoic acid
CID 122518877
(2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid
CID 160809649
7-methoxy-2,6-dimethyl-4,7-dioxoheptanoic acid
CID 19860300
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid
CID 19789961
(2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid
CID 153139701
(2R)-2-methyl-4-oxopentadecanoic acid
CID 163018210
(2S,6R)-2-hydroxy-6-methyl-4,7-dioxooctanoic acid
CID 158781434
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
4-hydroxyimino-2-methylpentanoic acid
CID 151122937
(2R)-5-[2-[3-[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxy]-2,2-bis[2-[(4R)-4-carboxy-2-oxopentoxy]ethoxymethyl]propoxy]ethoxy]-2-methyl-4-oxopentanoic acid
CID 158031297
3-aminobutan-2-one;2-methyl-4-oxopentanoic acid
CID 175849893

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-oxoheptanedioic acid?
The IUPAC name of 2,6-dimethyl-4-oxoheptanedioic acid (CID 19810818) is 2,6-dimethyl-4-oxoheptanedioic acid.
What is the SMILES notation for 2,6-dimethyl-4-oxoheptanedioic acid?
The canonical SMILES for 2,6-dimethyl-4-oxoheptanedioic acid is CC(CC(=O)CC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-oxoheptanedioic acid?
The InChIKey is MRKHNSYEVJEWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-5(8(11)12)3-7(10)4-6(2)9(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2,6-dimethyl-4-oxoheptanedioic acid?
2,6-dimethyl-4-oxoheptanedioic acid has a molecular weight of 202.21 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-oxoheptanedioic acid is sourced from PubChem (CID 19810818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).