ethyl 3-oxobutanoate;1-phenylethyl acetate

C16H22O5 — CID 159161470

IUPACethyl 3-oxobutanoate;1-phenylethyl acetate
SMILESCC(=O)OC(C)c1ccccc1.CCOC(=O)CC(C)=O
InChIInChI=1S/C10H12O2.C6H10O3/c1-8(12-9(2)11)10-6-4-3-5-7-10;1-3-9-6(8)4-5(2)7/h3-8H,1-2H3;3-4H2,1-2H3
InChIKeyKKNMPPQQTZVBRU-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.84
Rot. Bonds5

About ethyl 3-oxobutanoate;1-phenylethyl acetate

ethyl 3-oxobutanoate;1-phenylethyl acetate (PubChem CID 159161470) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 3-oxobutanoate;1-phenylethyl acetate.

Molecular Properties

Compound Nameethyl 3-oxobutanoate;1-phenylethyl acetate
PubChem CID159161470
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameethyl 3-oxobutanoate;1-phenylethyl acetate
SMILESCC(=O)OC(C)c1ccccc1.CCOC(=O)CC(C)=O
InChIInChI=1S/C10H12O2.C6H10O3/c1-8(12-9(2)11)10-6-4-3-5-7-10;1-3-9-6(8)4-5(2)7/h3-8H,1-2H3;3-4H2,1-2H3
InChIKeyKKNMPPQQTZVBRU-UHFFFAOYSA-N
XLogP2.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
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[(1S)-1-phenylethyl] 2-aminoacetate
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ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate
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ethyl 3-oxobutanoate;propan-2-ol
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benzonitrile;ethyl 3-oxobutanoate
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CID 162060418
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
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CID 175279617
diethyl 3-oxo-2-phenylpentanedioate
CID 22022915

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobutanoate;1-phenylethyl acetate?
The IUPAC name of ethyl 3-oxobutanoate;1-phenylethyl acetate (CID 159161470) is ethyl 3-oxobutanoate;1-phenylethyl acetate.
What is the SMILES notation for ethyl 3-oxobutanoate;1-phenylethyl acetate?
The canonical SMILES for ethyl 3-oxobutanoate;1-phenylethyl acetate is CC(=O)OC(C)c1ccccc1.CCOC(=O)CC(C)=O.
What is the InChIKey of ethyl 3-oxobutanoate;1-phenylethyl acetate?
The InChIKey is KKNMPPQQTZVBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C6H10O3/c1-8(12-9(2)11)10-6-4-3-5-7-10;1-3-9-6(8)4-5(2)7/h3-8H,1-2H3;3-4H2,1-2H3.
What are the key properties of ethyl 3-oxobutanoate;1-phenylethyl acetate?
ethyl 3-oxobutanoate;1-phenylethyl acetate has a molecular weight of 294.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobutanoate;1-phenylethyl acetate is sourced from PubChem (CID 159161470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).