methyl 2-formylpentanoate

C7H12O3 — CID 11126392

IUPACmethyl 2-formylpentanoate
SMILESCCCC(C=O)C(=O)OC
InChIInChI=1S/C7H12O3/c1-3-4-6(5-8)7(9)10-2/h5-6H,3-4H2,1-2H3
InChIKeyKKQKUWIVJQYGCW-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.77
Rot. Bonds4

About methyl 2-formylpentanoate

methyl 2-formylpentanoate (PubChem CID 11126392) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl 2-formylpentanoate.

Molecular Properties

Compound Namemethyl 2-formylpentanoate
PubChem CID11126392
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namemethyl 2-formylpentanoate
SMILESCCCC(C=O)C(=O)OC
InChIInChI=1S/C7H12O3/c1-3-4-6(5-8)7(9)10-2/h5-6H,3-4H2,1-2H3
InChIKeyKKQKUWIVJQYGCW-UHFFFAOYSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-formylpentanoate?
The IUPAC name of methyl 2-formylpentanoate (CID 11126392) is methyl 2-formylpentanoate.
What is the SMILES notation for methyl 2-formylpentanoate?
The canonical SMILES for methyl 2-formylpentanoate is CCCC(C=O)C(=O)OC.
What is the InChIKey of methyl 2-formylpentanoate?
The InChIKey is KKQKUWIVJQYGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-6(5-8)7(9)10-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 2-formylpentanoate?
methyl 2-formylpentanoate has a molecular weight of 144.17 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formylpentanoate is sourced from PubChem (CID 11126392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).