methyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate

C9H14O4 — CID 40522837

IUPACmethyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
SMILESCOC(=O)C(O)=CC(=O)C(C)(C)C
InChIInChI=1S/C9H14O4/c1-9(2,3)7(11)5-6(10)8(12)13-4/h5,10H,1-4H3
InChIKeyPIXOROCTBXQLML-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.22
Rot. Bonds2

About methyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate

methyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate (PubChem CID 40522837) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
PubChem CID40522837
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
SMILESCOC(=O)C(O)=CC(=O)C(C)(C)C
InChIInChI=1S/C9H14O4/c1-9(2,3)7(11)5-6(10)8(12)13-4/h5,10H,1-4H3
InChIKeyPIXOROCTBXQLML-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.22
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 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate?
The IUPAC name of methyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate (CID 40522837) is methyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate.
What is the SMILES notation for methyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate?
The canonical SMILES for methyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate is COC(=O)C(O)=CC(=O)C(C)(C)C.
What is the InChIKey of methyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate?
The InChIKey is PIXOROCTBXQLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2,3)7(11)5-6(10)8(12)13-4/h5,10H,1-4H3.
What are the key properties of methyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate?
methyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate is sourced from PubChem (CID 40522837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).