5-methyl-3-oxohex-4-enoic acid

C7H10O3 — CID 55300191

IUPAC5-methyl-3-oxohex-4-enoic acid
SMILESCC(C)=CC(=O)CC(=O)O
InChIInChI=1S/C7H10O3/c1-5(2)3-6(8)4-7(9)10/h3H,4H2,1-2H3,(H,9,10)
InChIKeyKRZQLINWDKZXLR-UHFFFAOYSA-N
MW142.15 g/mol
LogP1.00
Rot. Bonds3

About 5-methyl-3-oxohex-4-enoic acid

5-methyl-3-oxohex-4-enoic acid (PubChem CID 55300191) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 5-methyl-3-oxohex-4-enoic acid.

Molecular Properties

Compound Name5-methyl-3-oxohex-4-enoic acid
PubChem CID55300191
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name5-methyl-3-oxohex-4-enoic acid
SMILESCC(C)=CC(=O)CC(=O)O
InChIInChI=1S/C7H10O3/c1-5(2)3-6(8)4-7(9)10/h3H,4H2,1-2H3,(H,9,10)
InChIKeyKRZQLINWDKZXLR-UHFFFAOYSA-N
XLogP1.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-4-oxohept-5-enoic acid
CID 54106294
5,5-dibromo-3-oxopent-4-enoic acid
CID 86060502
2-methyl-6-methylideneocta-2,7-dien-4-one
CID 6430826
2,6,10-trimethylundeca-2,6,9-trien-4-one
CID 57093023
3-oxobutanoic acid
CID 96
4-methylimino-3-oxobutanoic acid
CID 141059268
methanol;propanedioic acid
CID 87156965
4-(acetylhydrazinylidene)-3-oxobutanoic acid
CID 141163913
2-methyloct-2-en-4-one
CID 29838
nickel;3-oxobutanoic acid
CID 54611990
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
azane;3-methylbut-2-enoic acid
CID 21422194

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxohex-4-enoic acid?
The IUPAC name of 5-methyl-3-oxohex-4-enoic acid (CID 55300191) is 5-methyl-3-oxohex-4-enoic acid.
What is the SMILES notation for 5-methyl-3-oxohex-4-enoic acid?
The canonical SMILES for 5-methyl-3-oxohex-4-enoic acid is CC(C)=CC(=O)CC(=O)O.
What is the InChIKey of 5-methyl-3-oxohex-4-enoic acid?
The InChIKey is KRZQLINWDKZXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-5(2)3-6(8)4-7(9)10/h3H,4H2,1-2H3,(H,9,10).
What are the key properties of 5-methyl-3-oxohex-4-enoic acid?
5-methyl-3-oxohex-4-enoic acid has a molecular weight of 142.15 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxohex-4-enoic acid is sourced from PubChem (CID 55300191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).