butane;3-oxo-3-propoxypropanoate

C10H19O4- — CID 22486022

IUPACbutane;3-oxo-3-propoxypropanoate
SMILESCCCC.CCCOC(=O)CC(=O)[O-]
InChIInChI=1S/C6H10O4.C4H10/c1-2-3-10-6(9)4-5(7)8;1-3-4-2/h2-4H2,1H3,(H,7,8);3-4H2,1-2H3/p-1
InChIKeyXUQIFELTFAWBGQ-UHFFFAOYSA-M
MW203.26 g/mol
LogP0.89
Rot. Bonds5

About butane;3-oxo-3-propoxypropanoate

butane;3-oxo-3-propoxypropanoate (PubChem CID 22486022) has the molecular formula C10H19O4- and a molecular weight of 203.26 g/mol. Its IUPAC name is butane;3-oxo-3-propoxypropanoate.

Molecular Properties

Compound Namebutane;3-oxo-3-propoxypropanoate
PubChem CID22486022
Molecular FormulaC10H19O4-
Molecular Weight203.26 g/mol
Exact Mass203.13
IUPAC Namebutane;3-oxo-3-propoxypropanoate
SMILESCCCC.CCCOC(=O)CC(=O)[O-]
InChIInChI=1S/C6H10O4.C4H10/c1-2-3-10-6(9)4-5(7)8;1-3-4-2/h2-4H2,1H3,(H,7,8);3-4H2,1-2H3/p-1
InChIKeyXUQIFELTFAWBGQ-UHFFFAOYSA-M
XLogP0.89
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.89
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

3-oxo-3-propoxypropanoate
CID 71358122
lithium 3-oxo-3-propoxypropanoate
CID 87491607
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
magnesium;butane;propanedioate
CID 18427664
propyl 3-hydroxypropanoate
CID 12778693
hydrazine;2-oxo-2-propoxyacetate
CID 22449370
calcium propyl carbonate
CID 158672692
magnesium propyl carbonate
CID 22154995

Frequently Asked Questions

What is the IUPAC name of butane;3-oxo-3-propoxypropanoate?
The IUPAC name of butane;3-oxo-3-propoxypropanoate (CID 22486022) is butane;3-oxo-3-propoxypropanoate.
What is the SMILES notation for butane;3-oxo-3-propoxypropanoate?
The canonical SMILES for butane;3-oxo-3-propoxypropanoate is CCCC.CCCOC(=O)CC(=O)[O-].
What is the InChIKey of butane;3-oxo-3-propoxypropanoate?
The InChIKey is XUQIFELTFAWBGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4.C4H10/c1-2-3-10-6(9)4-5(7)8;1-3-4-2/h2-4H2,1H3,(H,7,8);3-4H2,1-2H3/p-1.
What are the key properties of butane;3-oxo-3-propoxypropanoate?
butane;3-oxo-3-propoxypropanoate has a molecular weight of 203.26 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-oxo-3-propoxypropanoate is sourced from PubChem (CID 22486022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).