(4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate

C15H16O5 — CID 44827863

IUPAC(4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate
SMILESCC(=O)OCOCC#CC(OC(C)=O)c1ccccc1
InChIInChI=1S/C15H16O5/c1-12(16)19-11-18-10-6-9-15(20-13(2)17)14-7-4-3-5-8-14/h3-5,7-8,15H,10-11H2,1-2H3
InChIKeyHJDKXBXKYJQELH-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.83
Rot. Bonds5

About (4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate

(4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate (PubChem CID 44827863) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate.

Molecular Properties

Compound Name(4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate
PubChem CID44827863
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate
SMILESCC(=O)OCOCC#CC(OC(C)=O)c1ccccc1
InChIInChI=1S/C15H16O5/c1-12(16)19-11-18-10-6-9-15(20-13(2)17)14-7-4-3-5-8-14/h3-5,7-8,15H,10-11H2,1-2H3
InChIKeyHJDKXBXKYJQELH-UHFFFAOYSA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride
CID 21233695
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
[3-[2-(methoxymethyl)phenyl]-1-phenylprop-2-ynyl] acetate
CID 102032197
[(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate
CID 101414867
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
benzhydryl acetate;hydrazine
CID 122610283
methyl [(1S)-1-phenylhept-2-ynyl] carbonate
CID 102499656
methyl 1-phenyloct-2-ynyl carbonate
CID 11054408
[phenyl(sulfamoyl)methyl] acetate
CID 118097051
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate
CID 22800251

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate?
The IUPAC name of (4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate (CID 44827863) is (4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate.
What is the SMILES notation for (4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate?
The canonical SMILES for (4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate is CC(=O)OCOCC#CC(OC(C)=O)c1ccccc1.
What is the InChIKey of (4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate?
The InChIKey is HJDKXBXKYJQELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-12(16)19-11-18-10-6-9-15(20-13(2)17)14-7-4-3-5-8-14/h3-5,7-8,15H,10-11H2,1-2H3.
What are the key properties of (4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate?
(4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate has a molecular weight of 276.29 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-4-phenylbut-2-ynoxy)methyl acetate is sourced from PubChem (CID 44827863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).