5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene

C19H28O4 — CID 126715628

IUPAC5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene
SMILESCCOC(COC(C)CC#CCOCc1ccccc1)OCC
InChIInChI=1S/C19H28O4/c1-4-21-19(22-5-2)16-23-17(3)11-9-10-14-20-15-18-12-7-6-8-13-18/h6-8,12-13,17,19H,4-5,11,14-16H2,1-3H3
InChIKeyYDMSPPDMZYBQSY-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.40
Rot. Bonds11

About 5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene

5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene (PubChem CID 126715628) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene.

Molecular Properties

Compound Name5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene
PubChem CID126715628
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene
SMILESCCOC(COC(C)CC#CCOCc1ccccc1)OCC
InChIInChI=1S/C19H28O4/c1-4-21-19(22-5-2)16-23-17(3)11-9-10-14-20-15-18-12-7-6-8-13-18/h6-8,12-13,17,19H,4-5,11,14-16H2,1-3H3
InChIKeyYDMSPPDMZYBQSY-UHFFFAOYSA-N
XLogP3.40
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-phenyl-7-phenylmethoxyhept-5-yn-3-ol
CID 56646905
6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
(3R)-3-methyl-4-phenylmethoxybutanenitrile
CID 69233531
(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
CID 56646956
[(2R)-nonadec-4-yn-2-yl]oxymethylbenzene
CID 175428150
(2R)-N,N-dimethyl-1-phenylmethoxypropan-2-amine
CID 165125005
[(2R)-3-iodo-2-methylpropoxy]methylbenzene
CID 10334380
(213C)ethoxymethylbenzene
CID 87947851
2-ethoxy-2-phenylmethoxyethanol
CID 57263714
2-ethoxy-3-phenylmethoxypropan-1-amine
CID 63069675
ethoxymethylbenzene;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol
CID 174717970

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene?
The IUPAC name of 5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene (CID 126715628) is 5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene.
What is the SMILES notation for 5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene?
The canonical SMILES for 5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene is CCOC(COC(C)CC#CCOCc1ccccc1)OCC.
What is the InChIKey of 5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene?
The InChIKey is YDMSPPDMZYBQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-21-19(22-5-2)16-23-17(3)11-9-10-14-20-15-18-12-7-6-8-13-18/h6-8,12-13,17,19H,4-5,11,14-16H2,1-3H3.
What are the key properties of 5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene?
5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene has a molecular weight of 320.43 g/mol, XLogP of 3.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-diethoxyethoxy)hex-2-ynoxymethylbenzene is sourced from PubChem (CID 126715628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).