methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate

C8H12O4 — CID 82646175

IUPACmethyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)C(C)C
InChIInChI=1S/C8H12O4/c1-5(2)6(9)4-7(10)8(11)12-3/h4-5,10H,1-3H3/b7-4-
InChIKeyAHYMMFWVTUBKDH-DAXSKMNVSA-N
MW172.18 g/mol
LogP0.83
Rot. Bonds3

About methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate

methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate (PubChem CID 82646175) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate
PubChem CID82646175
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)C(C)C
InChIInChI=1S/C8H12O4/c1-5(2)6(9)4-7(10)8(11)12-3/h4-5,10H,1-3H3/b7-4-
InChIKeyAHYMMFWVTUBKDH-DAXSKMNVSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate?
The IUPAC name of methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate (CID 82646175) is methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate.
What is the SMILES notation for methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate?
The canonical SMILES for methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate is COC(=O)/C(O)=C/C(=O)C(C)C.
What is the InChIKey of methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate?
The InChIKey is AHYMMFWVTUBKDH-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)6(9)4-7(10)8(11)12-3/h4-5,10H,1-3H3/b7-4-.
What are the key properties of methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate?
methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-hydroxy-5-methyl-4-oxohex-2-enoate is sourced from PubChem (CID 82646175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).