[2-(2,5-dimethoxyphenyl)acetyl] butanoate

C14H18O5 — CID 91288887

IUPAC[2-(2,5-dimethoxyphenyl)acetyl] butanoate
SMILESCCCC(=O)OC(=O)Cc1cc(OC)ccc1OC
InChIInChI=1S/C14H18O5/c1-4-5-13(15)19-14(16)9-10-8-11(17-2)6-7-12(10)18-3/h6-8H,4-5,9H2,1-3H3
InChIKeyUMMROZFRMOGGHV-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.12
Rot. Bonds6

About [2-(2,5-dimethoxyphenyl)acetyl] butanoate

[2-(2,5-dimethoxyphenyl)acetyl] butanoate (PubChem CID 91288887) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)acetyl] butanoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)acetyl] butanoate
PubChem CID91288887
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[2-(2,5-dimethoxyphenyl)acetyl] butanoate
SMILESCCCC(=O)OC(=O)Cc1cc(OC)ccc1OC
InChIInChI=1S/C14H18O5/c1-4-5-13(15)19-14(16)9-10-8-11(17-2)6-7-12(10)18-3/h6-8H,4-5,9H2,1-3H3
InChIKeyUMMROZFRMOGGHV-UHFFFAOYSA-N
XLogP2.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one
CID 58139295
3-(2,5-dimethoxyphenyl)propanoyl chloride
CID 121219721
2-(2,5-dimethoxyphenyl)-N-methoxyacetamide
CID 78829398
[2-(4-methoxyphenyl)acetyl] pentanoate
CID 91448797
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804
1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione
CID 69125375
1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one
CID 64503606
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
2-(2,5-dimethoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 78823018

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)acetyl] butanoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)acetyl] butanoate (CID 91288887) is [2-(2,5-dimethoxyphenyl)acetyl] butanoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)acetyl] butanoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)acetyl] butanoate is CCCC(=O)OC(=O)Cc1cc(OC)ccc1OC.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)acetyl] butanoate?
The InChIKey is UMMROZFRMOGGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-5-13(15)19-14(16)9-10-8-11(17-2)6-7-12(10)18-3/h6-8H,4-5,9H2,1-3H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)acetyl] butanoate?
[2-(2,5-dimethoxyphenyl)acetyl] butanoate has a molecular weight of 266.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)acetyl] butanoate is sourced from PubChem (CID 91288887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).