methyl 2-(3-ethynylphenoxy)butanoate

C13H14O3 — CID 87249352

IUPACmethyl 2-(3-ethynylphenoxy)butanoate
SMILESC#Cc1cccc(OC(CC)C(=O)OC)c1
InChIInChI=1S/C13H14O3/c1-4-10-7-6-8-11(9-10)16-12(5-2)13(14)15-3/h1,6-9,12H,5H2,2-3H3
InChIKeyMHRXEXUFFXGRKR-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.00
Rot. Bonds4

About methyl 2-(3-ethynylphenoxy)butanoate

methyl 2-(3-ethynylphenoxy)butanoate (PubChem CID 87249352) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 2-(3-ethynylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 2-(3-ethynylphenoxy)butanoate
PubChem CID87249352
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 2-(3-ethynylphenoxy)butanoate
SMILESC#Cc1cccc(OC(CC)C(=O)OC)c1
InChIInChI=1S/C13H14O3/c1-4-10-7-6-8-11(9-10)16-12(5-2)13(14)15-3/h1,6-9,12H,5H2,2-3H3
InChIKeyMHRXEXUFFXGRKR-UHFFFAOYSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-cyanophenoxy)butanoate
CID 86007369
methyl 2-(3-aminophenoxy)butanoate
CID 18433398
methyl (2R)-2-[3-(chloromethyl)phenoxy]butanoate;methyl (2R)-2-[3-(hydroxymethyl)phenoxy]butanoate
CID 162012555
methyl 2-(4-hydroxyphenoxy)butanoate
CID 23513287
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
1-ethoxy-3-ethynylbenzene
CID 53434126
ethane;(3-ethynylphenyl) butanoate;propan-2-ol
CID 142195817
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
(3-ethynylphenyl) carbonofluoridate
CID 145368257
methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate
CID 167941278
2-(3-aminophenoxy)butanamide
CID 62901524
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethynylphenoxy)butanoate?
The IUPAC name of methyl 2-(3-ethynylphenoxy)butanoate (CID 87249352) is methyl 2-(3-ethynylphenoxy)butanoate.
What is the SMILES notation for methyl 2-(3-ethynylphenoxy)butanoate?
The canonical SMILES for methyl 2-(3-ethynylphenoxy)butanoate is C#Cc1cccc(OC(CC)C(=O)OC)c1.
What is the InChIKey of methyl 2-(3-ethynylphenoxy)butanoate?
The InChIKey is MHRXEXUFFXGRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-4-10-7-6-8-11(9-10)16-12(5-2)13(14)15-3/h1,6-9,12H,5H2,2-3H3.
What are the key properties of methyl 2-(3-ethynylphenoxy)butanoate?
methyl 2-(3-ethynylphenoxy)butanoate has a molecular weight of 218.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethynylphenoxy)butanoate is sourced from PubChem (CID 87249352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).