3-methylbutyl 2-(4-propanoylphenoxy)acetate

C16H22O4 — CID 86914486

IUPAC3-methylbutyl 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCCC(C)C)cc1
InChIInChI=1S/C16H22O4/c1-4-15(17)13-5-7-14(8-6-13)20-11-16(18)19-10-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3
InChIKeyHYMBCTWASAEUHI-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.25
Rot. Bonds8

About 3-methylbutyl 2-(4-propanoylphenoxy)acetate

3-methylbutyl 2-(4-propanoylphenoxy)acetate (PubChem CID 86914486) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-methylbutyl 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name3-methylbutyl 2-(4-propanoylphenoxy)acetate
PubChem CID86914486
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-methylbutyl 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCCC(C)C)cc1
InChIInChI=1S/C16H22O4/c1-4-15(17)13-5-7-14(8-6-13)20-11-16(18)19-10-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3
InChIKeyHYMBCTWASAEUHI-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutyl 2-(4-ethoxyphenoxy)acetate
CID 78832256
3-methylbutyl 2-(4-propanoylphenyl)sulfanylacetate
CID 82164464
(4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate
CID 4732934
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
CID 9326697
(1-oxo-1-phenylpropan-2-yl) 2-(4-propanoylphenoxy)acetate
CID 55318248
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 55318318
3-(4-propanoylphenoxy)propanoic acid
CID 3050237
1-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]propan-1-one
CID 158571654
2-(1,3-benzothiazol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
CID 78822419
(3,5-dimethoxyphenyl) 2-(4-propanoylphenoxy)acetate
CID 8758809
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 55318334
diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride
CID 44657526

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(4-propanoylphenoxy)acetate?
The IUPAC name of 3-methylbutyl 2-(4-propanoylphenoxy)acetate (CID 86914486) is 3-methylbutyl 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for 3-methylbutyl 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for 3-methylbutyl 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)OCCC(C)C)cc1.
What is the InChIKey of 3-methylbutyl 2-(4-propanoylphenoxy)acetate?
The InChIKey is HYMBCTWASAEUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-15(17)13-5-7-14(8-6-13)20-11-16(18)19-10-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of 3-methylbutyl 2-(4-propanoylphenoxy)acetate?
3-methylbutyl 2-(4-propanoylphenoxy)acetate has a molecular weight of 278.35 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 86914486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).