methyl 2-[3-(4-oxobutyl)phenoxy]acetate

C13H16O4 — CID 21221318

IUPACmethyl 2-[3-(4-oxobutyl)phenoxy]acetate
SMILESCOC(=O)COc1cccc(CCCC=O)c1
InChIInChI=1S/C13H16O4/c1-16-13(15)10-17-12-7-4-6-11(9-12)5-2-3-8-14/h4,6-9H,2-3,5,10H2,1H3
InChIKeyFOONBKXMLOHJPQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds7

About methyl 2-[3-(4-oxobutyl)phenoxy]acetate

methyl 2-[3-(4-oxobutyl)phenoxy]acetate (PubChem CID 21221318) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-[3-(4-oxobutyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-oxobutyl)phenoxy]acetate
PubChem CID21221318
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-[3-(4-oxobutyl)phenoxy]acetate
SMILESCOC(=O)COc1cccc(CCCC=O)c1
InChIInChI=1S/C13H16O4/c1-16-13(15)10-17-12-7-4-6-11(9-12)5-2-3-8-14/h4,6-9H,2-3,5,10H2,1H3
InChIKeyFOONBKXMLOHJPQ-UHFFFAOYSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxyphenyl)butanal
CID 10821200
methyl 2-[3-[2-(methylamino)ethyl]phenoxy]acetate
CID 59419918
methyl 2-[3-(ethylaminomethyl)phenoxy]acetate
CID 60882225
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
[3-(5-oxopentyl)phenyl] propanoate
CID 54228537
7-(3-methoxyphenyl)heptanal
CID 86640154
methyl 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetate
CID 63057754
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
CID 54144555
methyl 5-[3-(3-hydroxypropyl)phenoxy]pentanoate
CID 10400711
methyl 2-[3-(2-aminobutyl)phenoxy]acetate
CID 54929271
methyl 2-(3-acetyloxyphenoxy)acetate
CID 20717761
methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate
CID 171804931

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-oxobutyl)phenoxy]acetate?
The IUPAC name of methyl 2-[3-(4-oxobutyl)phenoxy]acetate (CID 21221318) is methyl 2-[3-(4-oxobutyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-(4-oxobutyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[3-(4-oxobutyl)phenoxy]acetate is COC(=O)COc1cccc(CCCC=O)c1.
What is the InChIKey of methyl 2-[3-(4-oxobutyl)phenoxy]acetate?
The InChIKey is FOONBKXMLOHJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-13(15)10-17-12-7-4-6-11(9-12)5-2-3-8-14/h4,6-9H,2-3,5,10H2,1H3.
What are the key properties of methyl 2-[3-(4-oxobutyl)phenoxy]acetate?
methyl 2-[3-(4-oxobutyl)phenoxy]acetate has a molecular weight of 236.27 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-oxobutyl)phenoxy]acetate is sourced from PubChem (CID 21221318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).