3-oxo-3-propoxypropanoate

C6H9O4- — CID 71358122

IUPAC3-oxo-3-propoxypropanoate
SMILESCCCOC(=O)CC(=O)[O-]
InChIInChI=1S/C6H10O4/c1-2-3-10-6(9)4-5(7)8/h2-4H2,1H3,(H,7,8)/p-1
InChIKeyHDXXKLJVUKAUHH-UHFFFAOYSA-M
MW145.13 g/mol
LogP-0.92
Rot. Bonds4

About 3-oxo-3-propoxypropanoate

3-oxo-3-propoxypropanoate (PubChem CID 71358122) has the molecular formula C6H9O4- and a molecular weight of 145.13 g/mol. Its IUPAC name is 3-oxo-3-propoxypropanoate.

Molecular Properties

Compound Name3-oxo-3-propoxypropanoate
PubChem CID71358122
Molecular FormulaC6H9O4-
Molecular Weight145.13 g/mol
Exact Mass145.05
IUPAC Name3-oxo-3-propoxypropanoate
SMILESCCCOC(=O)CC(=O)[O-]
InChIInChI=1S/C6H10O4/c1-2-3-10-6(9)4-5(7)8/h2-4H2,1H3,(H,7,8)/p-1
InChIKeyHDXXKLJVUKAUHH-UHFFFAOYSA-M
XLogP-0.92
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.13
LogP ≤ 5-0.92
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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Related Compounds

lithium 3-oxo-3-propoxypropanoate
CID 87491607
butane;3-oxo-3-propoxypropanoate
CID 22486022
cesium 3-oxo-3-pentoxypropanoate
CID 87493423
tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+)
CID 175773984
potassium;dipropyl 2-oxobutanedioate;hydride
CID 173344043
hydride;3-oxo-3-propoxypropanoic acid;rubidium(1+)
CID 173091928
3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane
CID 159455163
propyl 3-hydroxypropanoate
CID 12778693
magnesium propyl carbonate
CID 22154995
calcium propyl carbonate
CID 158672692
methane;propyl butanoate
CID 157187060
propyl 2-fluoroacetate
CID 24957

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-propoxypropanoate?
The IUPAC name of 3-oxo-3-propoxypropanoate (CID 71358122) is 3-oxo-3-propoxypropanoate.
What is the SMILES notation for 3-oxo-3-propoxypropanoate?
The canonical SMILES for 3-oxo-3-propoxypropanoate is CCCOC(=O)CC(=O)[O-].
What is the InChIKey of 3-oxo-3-propoxypropanoate?
The InChIKey is HDXXKLJVUKAUHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4/c1-2-3-10-6(9)4-5(7)8/h2-4H2,1H3,(H,7,8)/p-1.
What are the key properties of 3-oxo-3-propoxypropanoate?
3-oxo-3-propoxypropanoate has a molecular weight of 145.13 g/mol, XLogP of -0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-propoxypropanoate is sourced from PubChem (CID 71358122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).