methyl 2-(hydroxymethylidene)-5-oxohexanoate

C8H12O4 — CID 59876412

IUPACmethyl 2-(hydroxymethylidene)-5-oxohexanoate
SMILESCOC(=O)C(=CO)CCC(C)=O
InChIInChI=1S/C8H12O4/c1-6(10)3-4-7(5-9)8(11)12-2/h5,9H,3-4H2,1-2H3
InChIKeyFKNBEZPKCZAIDJ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds4

About methyl 2-(hydroxymethylidene)-5-oxohexanoate

methyl 2-(hydroxymethylidene)-5-oxohexanoate (PubChem CID 59876412) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 2-(hydroxymethylidene)-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethylidene)-5-oxohexanoate
PubChem CID59876412
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 2-(hydroxymethylidene)-5-oxohexanoate
SMILESCOC(=O)C(=CO)CCC(C)=O
InChIInChI=1S/C8H12O4/c1-6(10)3-4-7(5-9)8(11)12-2/h5,9H,3-4H2,1-2H3
InChIKeyFKNBEZPKCZAIDJ-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate
CID 89152868
dimethyl (2Z,5Z)-2,5-bis(dimethylaminomethylidene)hexanedioate
CID 177404610
hexane-2,5-dione
CID 8035
methyl (Z)-2-methyl-6-oxohept-2-enoate
CID 11480688
methane;methyl 4-oxopentanoate
CID 157451764
methyl 4-oxopentanoate;propan-2-one
CID 102601184
dimethyl (2E)-2-(bromomethylidene)pentanedioate
CID 11776917
methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate
CID 89322199
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
azane;methyl 2-ethylidenepentanoate
CID 175242663
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
(E)-7-methoxyoct-6-en-2-one
CID 15877252

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hydroxymethylidene)-5-oxohexanoate?
The IUPAC name of methyl 2-(hydroxymethylidene)-5-oxohexanoate (CID 59876412) is methyl 2-(hydroxymethylidene)-5-oxohexanoate.
What is the SMILES notation for methyl 2-(hydroxymethylidene)-5-oxohexanoate?
The canonical SMILES for methyl 2-(hydroxymethylidene)-5-oxohexanoate is COC(=O)C(=CO)CCC(C)=O.
What is the InChIKey of methyl 2-(hydroxymethylidene)-5-oxohexanoate?
The InChIKey is FKNBEZPKCZAIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(10)3-4-7(5-9)8(11)12-2/h5,9H,3-4H2,1-2H3.
What are the key properties of methyl 2-(hydroxymethylidene)-5-oxohexanoate?
methyl 2-(hydroxymethylidene)-5-oxohexanoate has a molecular weight of 172.18 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hydroxymethylidene)-5-oxohexanoate is sourced from PubChem (CID 59876412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).