[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

C16H22O4 — CID 18510202

IUPAC[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
SMILESCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIInChI=1S/C16H22O4/c1-6-12-7-8-13(19-15(17)10(2)3)14(9-12)20-16(18)11(4)5/h7-11H,6H2,1-5H3
InChIKeyYYVKMCDUXLWCBJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.37
Rot. Bonds5

About [4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (PubChem CID 18510202) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
PubChem CID18510202
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
SMILESCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIInChI=1S/C16H22O4/c1-6-12-7-8-13(19-15(17)10(2)3)14(9-12)20-16(18)11(4)5/h7-11H,6H2,1-5H3
InChIKeyYYVKMCDUXLWCBJ-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90031266
[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
CID 173122253
[4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 143538894
[4-fluoro-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90032210
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
[2-methoxy-4-[2-(methylamino)ethyl]phenyl] 2-methylpropanoate
CID 166668428
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propanoyloxypropoxy]propyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90693973
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 91234142
2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66944903
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 66946808

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The IUPAC name of [4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (CID 18510202) is [4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The canonical SMILES for [4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is CCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1.
What is the InChIKey of [4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The InChIKey is YYVKMCDUXLWCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-6-12-7-8-13(19-15(17)10(2)3)14(9-12)20-16(18)11(4)5/h7-11H,6H2,1-5H3.
What are the key properties of [4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate has a molecular weight of 278.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is sourced from PubChem (CID 18510202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).