ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate

C16H22O4 — CID 82554095

IUPACethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
SMILESCCCOc1ccc(C(=O)C(=O)OCC)cc1C(C)C
InChIInChI=1S/C16H22O4/c1-5-9-20-14-8-7-12(10-13(14)11(3)4)15(17)16(18)19-6-2/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyUACIKJFSDKEJKP-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.34
Rot. Bonds7

About ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate

ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate (PubChem CID 82554095) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
PubChem CID82554095
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
SMILESCCCOc1ccc(C(=O)C(=O)OCC)cc1C(C)C
InChIInChI=1S/C16H22O4/c1-5-9-20-14-8-7-12(10-13(14)11(3)4)15(17)16(18)19-6-2/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyUACIKJFSDKEJKP-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate
CID 91655173
2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264024
3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264022
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate
CID 82550718
2-piperazin-1-yl-1-(3-propan-2-yl-4-propoxyphenyl)ethanone
CID 82264037
ethyl 2-(2,3-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552544
ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552278
ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate
CID 117425254
propan-2-yl 3,4-dipropoxybenzoate
CID 82550237

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate?
The IUPAC name of ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate (CID 82554095) is ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate is CCCOc1ccc(C(=O)C(=O)OCC)cc1C(C)C.
What is the InChIKey of ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate?
The InChIKey is UACIKJFSDKEJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-9-20-14-8-7-12(10-13(14)11(3)4)15(17)16(18)19-6-2/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate?
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate has a molecular weight of 278.35 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate is sourced from PubChem (CID 82554095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).