2-[6-(4-ethynylphenoxy)hexoxy]oxane

C19H26O3 — CID 22709077

IUPAC2-[6-(4-ethynylphenoxy)hexoxy]oxane
SMILESC#Cc1ccc(OCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C19H26O3/c1-2-17-10-12-18(13-11-17)20-14-6-3-4-7-15-21-19-9-5-8-16-22-19/h1,10-13,19H,3-9,14-16H2
InChIKeyKNEOGDXGNAJBMM-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.15
Rot. Bonds9

About 2-[6-(4-ethynylphenoxy)hexoxy]oxane

2-[6-(4-ethynylphenoxy)hexoxy]oxane (PubChem CID 22709077) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-[6-(4-ethynylphenoxy)hexoxy]oxane.

Molecular Properties

Compound Name2-[6-(4-ethynylphenoxy)hexoxy]oxane
PubChem CID22709077
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name2-[6-(4-ethynylphenoxy)hexoxy]oxane
SMILESC#Cc1ccc(OCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C19H26O3/c1-2-17-10-12-18(13-11-17)20-14-6-3-4-7-15-21-19-9-5-8-16-22-19/h1,10-13,19H,3-9,14-16H2
InChIKeyKNEOGDXGNAJBMM-UHFFFAOYSA-N
XLogP4.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
2-[(1S)-1-(4-ethynylphenyl)-2-[2-(oxan-2-yloxy)ethoxy]ethoxy]oxane
CID 90436115
2-(2-phenoxyethoxy)oxane
CID 11736193
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
2-(12-chlorododecoxy)oxane
CID 14014573
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
6-[4-(oxan-2-yloxy)phenoxy]hexan-1-ol
CID 70836225
2-(3-prop-2-ynoxypropoxy)oxane
CID 14141844
(2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol
CID 118658427
4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butan-1-amine
CID 67378314

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethynylphenoxy)hexoxy]oxane?
The IUPAC name of 2-[6-(4-ethynylphenoxy)hexoxy]oxane (CID 22709077) is 2-[6-(4-ethynylphenoxy)hexoxy]oxane.
What is the SMILES notation for 2-[6-(4-ethynylphenoxy)hexoxy]oxane?
The canonical SMILES for 2-[6-(4-ethynylphenoxy)hexoxy]oxane is C#Cc1ccc(OCCCCCCOC2CCCCO2)cc1.
What is the InChIKey of 2-[6-(4-ethynylphenoxy)hexoxy]oxane?
The InChIKey is KNEOGDXGNAJBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-2-17-10-12-18(13-11-17)20-14-6-3-4-7-15-21-19-9-5-8-16-22-19/h1,10-13,19H,3-9,14-16H2.
What are the key properties of 2-[6-(4-ethynylphenoxy)hexoxy]oxane?
2-[6-(4-ethynylphenoxy)hexoxy]oxane has a molecular weight of 302.41 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethynylphenoxy)hexoxy]oxane is sourced from PubChem (CID 22709077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).