(Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid

C7H10O4 — CID 5271789

IUPAC(Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid
SMILESCC(C)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C7H10O4/c1-4(2)5(8)3-6(9)7(10)11/h3-4,9H,1-2H3,(H,10,11)/b6-3-
InChIKeyMJRRJJSMPIDKQX-UTCJRWHESA-N
MW158.15 g/mol
LogP0.74
Rot. Bonds3

About (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid

(Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid (PubChem CID 5271789) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid
PubChem CID5271789
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid
SMILESCC(C)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C7H10O4/c1-4(2)5(8)3-6(9)7(10)11/h3-4,9H,1-2H3,(H,10,11)/b6-3-
InChIKeyMJRRJJSMPIDKQX-UTCJRWHESA-N
XLogP0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid?
The IUPAC name of (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid (CID 5271789) is (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid.
What is the SMILES notation for (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid?
The canonical SMILES for (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid is CC(C)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid?
The InChIKey is MJRRJJSMPIDKQX-UTCJRWHESA-N. The full InChI is InChI=1S/C7H10O4/c1-4(2)5(8)3-6(9)7(10)11/h3-4,9H,1-2H3,(H,10,11)/b6-3-.
What are the key properties of (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid?
(Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoic acid is sourced from PubChem (CID 5271789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).