methyl 3-oxohex-5-enoate

C7H10O3 — CID 11378549

IUPACmethyl 3-oxohex-5-enoate
SMILESC=CCC(=O)CC(=O)OC
InChIInChI=1S/C7H10O3/c1-3-4-6(8)5-7(9)10-2/h3H,1,4-5H2,2H3
InChIKeyRWTBUPAPBAYJBO-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.69
Rot. Bonds4

About methyl 3-oxohex-5-enoate

methyl 3-oxohex-5-enoate (PubChem CID 11378549) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is methyl 3-oxohex-5-enoate.

Molecular Properties

Compound Namemethyl 3-oxohex-5-enoate
PubChem CID11378549
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Namemethyl 3-oxohex-5-enoate
SMILESC=CCC(=O)CC(=O)OC
InChIInChI=1S/C7H10O3/c1-3-4-6(8)5-7(9)10-2/h3H,1,4-5H2,2H3
InChIKeyRWTBUPAPBAYJBO-UHFFFAOYSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxohex-5-enoate?
The IUPAC name of methyl 3-oxohex-5-enoate (CID 11378549) is methyl 3-oxohex-5-enoate.
What is the SMILES notation for methyl 3-oxohex-5-enoate?
The canonical SMILES for methyl 3-oxohex-5-enoate is C=CCC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-oxohex-5-enoate?
The InChIKey is RWTBUPAPBAYJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-4-6(8)5-7(9)10-2/h3H,1,4-5H2,2H3.
What are the key properties of methyl 3-oxohex-5-enoate?
methyl 3-oxohex-5-enoate has a molecular weight of 142.15 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxohex-5-enoate is sourced from PubChem (CID 11378549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).