methyl 3-(oxan-4-yl)-3-oxopropanoate

C9H14O4 — CID 11694022

IUPACmethyl 3-(oxan-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1CCOCC1
InChIInChI=1S/C9H14O4/c1-12-9(11)6-8(10)7-2-4-13-5-3-7/h7H,2-6H2,1H3
InChIKeyDJMDVBNUOMSULY-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.55
Rot. Bonds3

About methyl 3-(oxan-4-yl)-3-oxopropanoate

methyl 3-(oxan-4-yl)-3-oxopropanoate (PubChem CID 11694022) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 3-(oxan-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(oxan-4-yl)-3-oxopropanoate
PubChem CID11694022
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 3-(oxan-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1CCOCC1
InChIInChI=1S/C9H14O4/c1-12-9(11)6-8(10)7-2-4-13-5-3-7/h7H,2-6H2,1H3
InChIKeyDJMDVBNUOMSULY-UHFFFAOYSA-N
XLogP0.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxan-4-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(oxan-4-yl)-3-oxopropanoate (CID 11694022) is methyl 3-(oxan-4-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(oxan-4-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(oxan-4-yl)-3-oxopropanoate is COC(=O)CC(=O)C1CCOCC1.
What is the InChIKey of methyl 3-(oxan-4-yl)-3-oxopropanoate?
The InChIKey is DJMDVBNUOMSULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-9(11)6-8(10)7-2-4-13-5-3-7/h7H,2-6H2,1H3.
What are the key properties of methyl 3-(oxan-4-yl)-3-oxopropanoate?
methyl 3-(oxan-4-yl)-3-oxopropanoate has a molecular weight of 186.21 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxan-4-yl)-3-oxopropanoate is sourced from PubChem (CID 11694022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).