methyl 3-oxo-5-prop-2-enoxypentanoate

C9H14O4 — CID 11962008

IUPACmethyl 3-oxo-5-prop-2-enoxypentanoate
SMILESC=CCOCCC(=O)CC(=O)OC
InChIInChI=1S/C9H14O4/c1-3-5-13-6-4-8(10)7-9(11)12-2/h3H,1,4-7H2,2H3
InChIKeyQCKJYBYOZFQCSX-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.71
Rot. Bonds7

About methyl 3-oxo-5-prop-2-enoxypentanoate

methyl 3-oxo-5-prop-2-enoxypentanoate (PubChem CID 11962008) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 3-oxo-5-prop-2-enoxypentanoate.

Molecular Properties

Compound Namemethyl 3-oxo-5-prop-2-enoxypentanoate
PubChem CID11962008
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 3-oxo-5-prop-2-enoxypentanoate
SMILESC=CCOCCC(=O)CC(=O)OC
InChIInChI=1S/C9H14O4/c1-3-5-13-6-4-8(10)7-9(11)12-2/h3H,1,4-7H2,2H3
InChIKeyQCKJYBYOZFQCSX-UHFFFAOYSA-N
XLogP0.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-oxo-5-prop-2-enoxypentanoate?
The IUPAC name of methyl 3-oxo-5-prop-2-enoxypentanoate (CID 11962008) is methyl 3-oxo-5-prop-2-enoxypentanoate.
What is the SMILES notation for methyl 3-oxo-5-prop-2-enoxypentanoate?
The canonical SMILES for methyl 3-oxo-5-prop-2-enoxypentanoate is C=CCOCCC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-oxo-5-prop-2-enoxypentanoate?
The InChIKey is QCKJYBYOZFQCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-5-13-6-4-8(10)7-9(11)12-2/h3H,1,4-7H2,2H3.
What are the key properties of methyl 3-oxo-5-prop-2-enoxypentanoate?
methyl 3-oxo-5-prop-2-enoxypentanoate has a molecular weight of 186.21 g/mol, XLogP of 0.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5-prop-2-enoxypentanoate is sourced from PubChem (CID 11962008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).