butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid

C15H22O5 — CID 70425950

IUPACbutane;3-oxo-3-(2-phenoxyethoxy)propanoic acid
SMILESCCCC.O=C(O)CC(=O)OCCOc1ccccc1
InChIInChI=1S/C11H12O5.C4H10/c12-10(13)8-11(14)16-7-6-15-9-4-2-1-3-5-9;1-3-4-2/h1-5H,6-8H2,(H,12,13);3-4H2,1-2H3
InChIKeyGPPYYQJZDGRZQD-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.89
Rot. Bonds7

About butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid

butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid (PubChem CID 70425950) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid.

Molecular Properties

Compound Namebutane;3-oxo-3-(2-phenoxyethoxy)propanoic acid
PubChem CID70425950
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namebutane;3-oxo-3-(2-phenoxyethoxy)propanoic acid
SMILESCCCC.O=C(O)CC(=O)OCCOc1ccccc1
InChIInChI=1S/C11H12O5.C4H10/c12-10(13)8-11(14)16-7-6-15-9-4-2-1-3-5-9;1-3-4-2/h1-5H,6-8H2,(H,12,13);3-4H2,1-2H3
InChIKeyGPPYYQJZDGRZQD-UHFFFAOYSA-N
XLogP2.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
2-phenoxyethyl 2-aminoacetate
CID 61302270
propyl 3-phenoxypropanoate
CID 43389568
2-(4-propoxyphenoxy)ethyl 2-[(2-phenoxyacetyl)amino]acetate
CID 40778027
2-phenoxyethyl 2-oxobutanoate
CID 71400908
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982
acetic acid;butoxybenzene
CID 162338086
2-phenoxyethyl 2-aminopropanoate
CID 61301873
methyl 2-(2-phenoxyethoxy)prop-2-enoate
CID 174353972
2-phenoxyethyl 2-(methylamino)propanoate
CID 62638181

Frequently Asked Questions

What is the IUPAC name of butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid?
The IUPAC name of butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid (CID 70425950) is butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid.
What is the SMILES notation for butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid?
The canonical SMILES for butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid is CCCC.O=C(O)CC(=O)OCCOc1ccccc1.
What is the InChIKey of butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid?
The InChIKey is GPPYYQJZDGRZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5.C4H10/c12-10(13)8-11(14)16-7-6-15-9-4-2-1-3-5-9;1-3-4-2/h1-5H,6-8H2,(H,12,13);3-4H2,1-2H3.
What are the key properties of butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid?
butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid is sourced from PubChem (CID 70425950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).