1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate

C14H16O4 — CID 102441448

IUPAC1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate
SMILESC#CC(COCc1ccc(OC)cc1)OC(C)=O
InChIInChI=1S/C14H16O4/c1-4-13(18-11(2)15)10-17-9-12-5-7-14(16-3)8-6-12/h1,5-8,13H,9-10H2,2-3H3
InChIKeyPMQSOOOJJRFXGR-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.78
Rot. Bonds6

About 1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate

1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate (PubChem CID 102441448) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate
PubChem CID102441448
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate
SMILESC#CC(COCc1ccc(OC)cc1)OC(C)=O
InChIInChI=1S/C14H16O4/c1-4-13(18-11(2)15)10-17-9-12-5-7-14(16-3)8-6-12/h1,5-8,13H,9-10H2,2-3H3
InChIKeyPMQSOOOJJRFXGR-UHFFFAOYSA-N
XLogP1.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-yn-3-ol
CID 46896141
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-ol
CID 10878674
bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate
CID 134305238
(2S)-1-[(4-methoxyphenyl)methoxy]hept-6-yn-2-ol
CID 25195009
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate
CID 126505922
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
(2R)-1-[(4-methoxyphenyl)methoxy]-2-methylhexan-3-one
CID 101074117
(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol
CID 56651391
1-(2,4-dimethylpent-4-enoxymethyl)-4-methoxybenzene
CID 78130053
(E,4R)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpent-2-en-1-ol
CID 11010385

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate?
The IUPAC name of 1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate (CID 102441448) is 1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate.
What is the SMILES notation for 1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate?
The canonical SMILES for 1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate is C#CC(COCc1ccc(OC)cc1)OC(C)=O.
What is the InChIKey of 1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate?
The InChIKey is PMQSOOOJJRFXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-13(18-11(2)15)10-17-9-12-5-7-14(16-3)8-6-12/h1,5-8,13H,9-10H2,2-3H3.
What are the key properties of 1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate?
1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate has a molecular weight of 248.28 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate is sourced from PubChem (CID 102441448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).