[1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate

C18H20O6 — CID 11221249

IUPAC[1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate
SMILESCC(=O)OC(C#CCOC1CCCCO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20O6/c1-13(19)24-15(5-4-10-21-18-6-2-3-9-20-18)14-7-8-16-17(11-14)23-12-22-16/h7-8,11,15,18H,2-3,6,9-10,12H2,1H3
InChIKeyVOZDTSNLMPBOQG-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.57
Rot. Bonds4

About [1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate

[1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate (PubChem CID 11221249) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate
PubChem CID11221249
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name[1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate
SMILESCC(=O)OC(C#CCOC1CCCCO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20O6/c1-13(19)24-15(5-4-10-21-18-6-2-3-9-20-18)14-7-8-16-17(11-14)23-12-22-16/h7-8,11,15,18H,2-3,6,9-10,12H2,1H3
InChIKeyVOZDTSNLMPBOQG-UHFFFAOYSA-N
XLogP2.57
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
CID 90828925
(1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol
CID 165344268
[2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003674
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501
2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
CID 43334684
1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone
CID 86339553
[(S)-1,3-benzodioxol-5-yl-[(4R)-2-oxo-1,3-oxazolidin-4-yl]methyl] acetate
CID 101338854
4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one
CID 10914609
(1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol
CID 11201462
2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane
CID 59407505
2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane
CID 146002992

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate (CID 11221249) is [1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate is CC(=O)OC(C#CCOC1CCCCO1)c1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate?
The InChIKey is VOZDTSNLMPBOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-13(19)24-15(5-4-10-21-18-6-2-3-9-20-18)14-7-8-16-17(11-14)23-12-22-16/h7-8,11,15,18H,2-3,6,9-10,12H2,1H3.
What are the key properties of [1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate?
[1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate has a molecular weight of 332.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate is sourced from PubChem (CID 11221249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).