2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane

C16H20O2 — CID 59407658

IUPAC2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane
SMILESCCc1cccc(C#CCOC2CCCCO2)c1
InChIInChI=1S/C16H20O2/c1-2-14-7-5-8-15(13-14)9-6-12-18-16-10-3-4-11-17-16/h5,7-8,13,16H,2-4,10-12H2,1H3
InChIKeyXGBKENRKWWHEQE-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.14
Rot. Bonds3

About 2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane

2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane (PubChem CID 59407658) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane.

Molecular Properties

Compound Name2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane
PubChem CID59407658
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane
SMILESCCc1cccc(C#CCOC2CCCCO2)c1
InChIInChI=1S/C16H20O2/c1-2-14-7-5-8-15(13-14)9-6-12-18-16-10-3-4-11-17-16/h5,7-8,13,16H,2-4,10-12H2,1H3
InChIKeyXGBKENRKWWHEQE-UHFFFAOYSA-N
XLogP3.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
2-ethyl-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyridine
CID 155226523
2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane
CID 59407505
2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane
CID 146002992
4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile
CID 166449331
2-(3-naphthalen-1-ylprop-2-ynoxy)oxane
CID 146003722
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
2-[3-(5-chloro-2-methoxyphenyl)prop-2-ynoxy]oxane
CID 146002899
2-[4-[3-(methoxymethyl)phenyl]-2-methylbut-3-yn-2-yl]oxyoxane
CID 167135359
[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]methanol
CID 15647828
2-hex-2-ynoxyoxane
CID 11041365
2-(4-ethoxybut-2-ynoxy)oxane
CID 68529463

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane?
The IUPAC name of 2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane (CID 59407658) is 2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane.
What is the SMILES notation for 2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane?
The canonical SMILES for 2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane is CCc1cccc(C#CCOC2CCCCO2)c1.
What is the InChIKey of 2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane?
The InChIKey is XGBKENRKWWHEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-2-14-7-5-8-15(13-14)9-6-12-18-16-10-3-4-11-17-16/h5,7-8,13,16H,2-4,10-12H2,1H3.
What are the key properties of 2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane?
2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane has a molecular weight of 244.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane is sourced from PubChem (CID 59407658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).