(E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol

C16H20O3 — CID 101388650

IUPAC(E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol
SMILESCCOC(C#C[C@H](O)/C=C/c1ccccc1)OCC
InChIInChI=1S/C16H20O3/c1-3-18-16(19-4-2)13-12-15(17)11-10-14-8-6-5-7-9-14/h5-11,15-17H,3-4H2,1-2H3/b11-10+/t15-/m1/s1
InChIKeyAJWUPBARRSBFJH-AUECHBEKSA-N
MW260.33 g/mol
LogP2.46
Rot. Bonds6

About (E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol

(E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol (PubChem CID 101388650) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol.

Molecular Properties

Compound Name(E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol
PubChem CID101388650
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol
SMILESCCOC(C#C[C@H](O)/C=C/c1ccccc1)OCC
InChIInChI=1S/C16H20O3/c1-3-18-16(19-4-2)13-12-15(17)11-10-14-8-6-5-7-9-14/h5-11,15-17H,3-4H2,1-2H3/b11-10+/t15-/m1/s1
InChIKeyAJWUPBARRSBFJH-AUECHBEKSA-N
XLogP2.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol
CID 95737739
(E)-6,6-dimethyl-1-phenylhept-1-en-4-yn-3-ol
CID 102383494
(1E,3R)-6-methyl-1-phenylhepta-1,6-dien-4-yn-3-ol
CID 71614789
[(E,1R)-1-ethoxy-3-phenylprop-2-enyl]benzene
CID 100939369
1-phenylpent-1-en-4-yn-3-ol
CID 570771
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 71366492
(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 12543687
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
(E)-5-[tert-butyl(dimethyl)silyl]oxy-5-ethoxy-4,4-dimethyl-1-phenylpent-1-en-3-ol
CID 14894503
3-phenylprop-2-ene-1,1-diol
CID 54432533

Frequently Asked Questions

What is the IUPAC name of (E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol?
The IUPAC name of (E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol (CID 101388650) is (E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol.
What is the SMILES notation for (E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol?
The canonical SMILES for (E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol is CCOC(C#C[C@H](O)/C=C/c1ccccc1)OCC.
What is the InChIKey of (E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol?
The InChIKey is AJWUPBARRSBFJH-AUECHBEKSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-18-16(19-4-2)13-12-15(17)11-10-14-8-6-5-7-9-14/h5-11,15-17H,3-4H2,1-2H3/b11-10+/t15-/m1/s1.
What are the key properties of (E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol?
(E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol has a molecular weight of 260.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol is sourced from PubChem (CID 101388650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).