2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane

C18H24O3 — CID 167135359

IUPAC2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane
SMILESCOCc1cccc(C#CC(C)(C)OC2CCCCO2)c1
InChIInChI=1S/C18H24O3/c1-18(2,21-17-9-4-5-12-20-17)11-10-15-7-6-8-16(13-15)14-19-3/h6-8,13,17H,4-5,9,12,14H2,1-3H3
InChIKeyDICIZTUMUFJNIN-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.51
Rot. Bonds4

About 2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane

2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane (PubChem CID 167135359) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane
PubChem CID167135359
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane
SMILESCOCc1cccc(C#CC(C)(C)OC2CCCCO2)c1
InChIInChI=1S/C18H24O3/c1-18(2,21-17-9-4-5-12-20-17)11-10-15-7-6-8-16(13-15)14-19-3/h6-8,13,17H,4-5,9,12,14H2,1-3H3
InChIKeyDICIZTUMUFJNIN-UHFFFAOYSA-N
XLogP3.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.51
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

2-[1-[2-[3-(methoxymethyl)phenyl]ethynyl]cyclopentyl]oxyoxane
CID 167134913
2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane
CID 59407658
(2S)-3-[3-(methoxymethyl)phenyl]-2-(oxan-2-yloxy)propan-1-ol
CID 15450471
2-[(3-fluorophenyl)methoxy]oxane
CID 22446153
2-[(3-nitrophenyl)methoxy]oxane
CID 10955574
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
2-[(4-methoxy-3-methylphenyl)methoxy]oxane
CID 66596594
2-(4-cyclopropyl-2-methylbut-3-yn-2-yl)oxyoxolane
CID 10313514
1-[3-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]ethanone
CID 122582585
bicyclo[2.2.1]hepta-1,3,5-triene;2-[(3-methylphenyl)methoxy]oxane
CID 174264663
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane
CID 101144940

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane?
The IUPAC name of 2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane (CID 167135359) is 2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane.
What is the SMILES notation for 2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane?
The canonical SMILES for 2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane is COCc1cccc(C#CC(C)(C)OC2CCCCO2)c1.
What is the InChIKey of 2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane?
The InChIKey is DICIZTUMUFJNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-18(2,21-17-9-4-5-12-20-17)11-10-15-7-6-8-16(13-15)14-19-3/h6-8,13,17H,4-5,9,12,14H2,1-3H3.
What are the key properties of 2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane?
2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane has a molecular weight of 288.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane is sourced from PubChem (CID 167135359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).