ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate

C16H22O4 — CID 60644082

IUPACethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1ccccc1C(C)CC
InChIInChI=1S/C16H22O4/c1-4-12(3)14-8-6-7-9-15(14)20-11-13(17)10-16(18)19-5-2/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyCTFJTGMNFPKLQK-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.10
Rot. Bonds8

About ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate

ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate (PubChem CID 60644082) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate
PubChem CID60644082
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1ccccc1C(C)CC
InChIInChI=1S/C16H22O4/c1-4-12(3)14-8-6-7-9-15(14)20-11-13(17)10-16(18)19-5-2/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyCTFJTGMNFPKLQK-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.10
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

ethyl 5-(2-butan-2-ylphenoxy)-4-oxopentanoate
CID 103484893
ethyl 2-[2-(1-aminopropyl)phenoxy]acetate
CID 60877898
ethyl 4-oxo-5-(2-propan-2-ylphenoxy)pentanoate
CID 103484892
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
CID 78931582
N'-[2-(2-butan-2-ylphenoxy)acetyl]-3,4,5-triethoxybenzohydrazide
CID 55486518
2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]propanediamide
CID 56807746
N-(2-aminoethyl)-2-(2-butan-2-ylphenoxy)acetamide
CID 61207891
ethyl 2-[2-(1-hydroxypropyl)phenoxy]acetate
CID 43503550
2-(2-butan-2-ylphenoxy)-1-(4-methylphenyl)ethanone
CID 43413886
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 833563
2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 833562
N-(2-amino-2-ethylbutyl)-2-(2-butan-2-ylphenoxy)acetamide;hydrochloride
CID 119642652

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate (CID 60644082) is ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate is CCOC(=O)CC(=O)COc1ccccc1C(C)CC.
What is the InChIKey of ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate?
The InChIKey is CTFJTGMNFPKLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-12(3)14-8-6-7-9-15(14)20-11-13(17)10-16(18)19-5-2/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate?
ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate has a molecular weight of 278.35 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate is sourced from PubChem (CID 60644082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).