methyl 3-formyl-2-methyl-4-oxopentanoate

C8H12O4 — CID 54105302

IUPACmethyl 3-formyl-2-methyl-4-oxopentanoate
SMILESCOC(=O)C(C)C(C=O)C(C)=O
InChIInChI=1S/C8H12O4/c1-5(8(11)12-3)7(4-9)6(2)10/h4-5,7H,1-3H3
InChIKeySPRYVNRNWBLKSY-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.20
Rot. Bonds4

About methyl 3-formyl-2-methyl-4-oxopentanoate

methyl 3-formyl-2-methyl-4-oxopentanoate (PubChem CID 54105302) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 3-formyl-2-methyl-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 3-formyl-2-methyl-4-oxopentanoate
PubChem CID54105302
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 3-formyl-2-methyl-4-oxopentanoate
SMILESCOC(=O)C(C)C(C=O)C(C)=O
InChIInChI=1S/C8H12O4/c1-5(8(11)12-3)7(4-9)6(2)10/h4-5,7H,1-3H3
InChIKeySPRYVNRNWBLKSY-UHFFFAOYSA-N
XLogP0.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-2-methyl-4-oxopentanoate?
The IUPAC name of methyl 3-formyl-2-methyl-4-oxopentanoate (CID 54105302) is methyl 3-formyl-2-methyl-4-oxopentanoate.
What is the SMILES notation for methyl 3-formyl-2-methyl-4-oxopentanoate?
The canonical SMILES for methyl 3-formyl-2-methyl-4-oxopentanoate is COC(=O)C(C)C(C=O)C(C)=O.
What is the InChIKey of methyl 3-formyl-2-methyl-4-oxopentanoate?
The InChIKey is SPRYVNRNWBLKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(8(11)12-3)7(4-9)6(2)10/h4-5,7H,1-3H3.
What are the key properties of methyl 3-formyl-2-methyl-4-oxopentanoate?
methyl 3-formyl-2-methyl-4-oxopentanoate has a molecular weight of 172.18 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-2-methyl-4-oxopentanoate is sourced from PubChem (CID 54105302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).