(E)-5-methyl-6-oxohex-3-enoic acid

C7H10O3 — CID 22074747

IUPAC(E)-5-methyl-6-oxohex-3-enoic acid
SMILESCC(C=O)/C=C/CC(=O)O
InChIInChI=1S/C7H10O3/c1-6(5-8)3-2-4-7(9)10/h2-3,5-6H,4H2,1H3,(H,9,10)/b3-2+
InChIKeyAJUBZTZLEHNRDU-NSCUHMNNSA-N
MW142.15 g/mol
LogP0.85
Rot. Bonds4

About (E)-5-methyl-6-oxohex-3-enoic acid

(E)-5-methyl-6-oxohex-3-enoic acid (PubChem CID 22074747) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (E)-5-methyl-6-oxohex-3-enoic acid.

Molecular Properties

Compound Name(E)-5-methyl-6-oxohex-3-enoic acid
PubChem CID22074747
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(E)-5-methyl-6-oxohex-3-enoic acid
SMILESCC(C=O)/C=C/CC(=O)O
InChIInChI=1S/C7H10O3/c1-6(5-8)3-2-4-7(9)10/h2-3,5-6H,4H2,1H3,(H,9,10)/b3-2+
InChIKeyAJUBZTZLEHNRDU-NSCUHMNNSA-N
XLogP0.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-6-oxohex-3-enoic acid?
The IUPAC name of (E)-5-methyl-6-oxohex-3-enoic acid (CID 22074747) is (E)-5-methyl-6-oxohex-3-enoic acid.
What is the SMILES notation for (E)-5-methyl-6-oxohex-3-enoic acid?
The canonical SMILES for (E)-5-methyl-6-oxohex-3-enoic acid is CC(C=O)/C=C/CC(=O)O.
What is the InChIKey of (E)-5-methyl-6-oxohex-3-enoic acid?
The InChIKey is AJUBZTZLEHNRDU-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H10O3/c1-6(5-8)3-2-4-7(9)10/h2-3,5-6H,4H2,1H3,(H,9,10)/b3-2+.
What are the key properties of (E)-5-methyl-6-oxohex-3-enoic acid?
(E)-5-methyl-6-oxohex-3-enoic acid has a molecular weight of 142.15 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-6-oxohex-3-enoic acid is sourced from PubChem (CID 22074747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).