1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate

C16H22O4 — CID 66887203

IUPAC1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C16H22O4/c1-5-12(15(17)19-6-2)16(18)20-14-10-8-7-9-13(14)11(3)4/h7-12H,5-6H2,1-4H3
InChIKeyRDFSRTRUAGWRAP-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.30
Rot. Bonds6

About 1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate

1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate (PubChem CID 66887203) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate
PubChem CID66887203
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C16H22O4/c1-5-12(15(17)19-6-2)16(18)20-14-10-8-7-9-13(14)11(3)4/h7-12H,5-6H2,1-4H3
InChIKeyRDFSRTRUAGWRAP-UHFFFAOYSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
CID 170923141
1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate
CID 174398828
1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate
CID 6422970
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate
CID 66452195
(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361
1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
CID 91709120
1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
CID 91715113
4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91715112
diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate
CID 70068128
ethyl 4-oxo-5-(2-propan-2-ylphenoxy)pentanoate
CID 103484892

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate (CID 66887203) is 1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)Oc1ccccc1C(C)C.
What is the InChIKey of 1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate?
The InChIKey is RDFSRTRUAGWRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-12(15(17)19-6-2)16(18)20-14-10-8-7-9-13(14)11(3)4/h7-12H,5-6H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate?
1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate has a molecular weight of 278.35 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate is sourced from PubChem (CID 66887203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).