[1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate

C16H20O4 — CID 162404749

IUPAC[1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate
SMILESCC(=O)OC(C#CCCc1ccccc1)COCCO
InChIInChI=1S/C16H20O4/c1-14(18)20-16(13-19-12-11-17)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5,9,11-13H2,1H3
InChIKeyPSKMZEQFMHPPSC-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.56
Rot. Bonds7

About [1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate

[1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate (PubChem CID 162404749) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate
PubChem CID162404749
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate
SMILESCC(=O)OC(C#CCCc1ccccc1)COCCO
InChIInChI=1S/C16H20O4/c1-14(18)20-16(13-19-12-11-17)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5,9,11-13H2,1H3
InChIKeyPSKMZEQFMHPPSC-UHFFFAOYSA-N
XLogP1.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate
CID 44552479
5-phenylpent-1-yn-3-yl acetate
CID 10035749
[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate
CID 22800251
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
(2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate
CID 102258849
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid
CID 118040278
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
2-phenylethyl acetate
CID 7654
(2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate
CID 46217133
(1R)-1,5-diphenylpent-2-yn-1-ol
CID 15880987
acetyl 2-methyl-4-phenylbutanoate
CID 174376937

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate?
The IUPAC name of [1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate (CID 162404749) is [1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate.
What is the SMILES notation for [1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate?
The canonical SMILES for [1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate is CC(=O)OC(C#CCCc1ccccc1)COCCO.
What is the InChIKey of [1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate?
The InChIKey is PSKMZEQFMHPPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-14(18)20-16(13-19-12-11-17)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5,9,11-13H2,1H3.
What are the key properties of [1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate?
[1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate has a molecular weight of 276.33 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate is sourced from PubChem (CID 162404749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).