(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol

C14H18O3 — CID 95737739

IUPAC(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol
SMILESCCOC(C#C[C@H](O)c1ccccc1)OCC
InChIInChI=1S/C14H18O3/c1-3-16-14(17-4-2)11-10-13(15)12-8-6-5-7-9-12/h5-9,13-15H,3-4H2,1-2H3/t13-/m0/s1
InChIKeyGZLWMAJAHRHXHJ-ZDUSSCGKSA-N
MW234.29 g/mol
LogP2.12
Rot. Bonds5

About (1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol

(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol (PubChem CID 95737739) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol.

Molecular Properties

Compound Name(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol
PubChem CID95737739
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol
SMILESCCOC(C#C[C@H](O)c1ccccc1)OCC
InChIInChI=1S/C14H18O3/c1-3-16-14(17-4-2)11-10-13(15)12-8-6-5-7-9-12/h5-9,13-15H,3-4H2,1-2H3/t13-/m0/s1
InChIKeyGZLWMAJAHRHXHJ-ZDUSSCGKSA-N
XLogP2.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.12
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)-2,2-diethoxy-1-phenylethanol
CID 24856463
(E,3R)-6,6-diethoxy-1-phenylhex-1-en-4-yn-3-ol
CID 101388650
3-ethylsulfanyl-1-phenylprop-2-yn-1-ol
CID 130122146
2-ethoxy-1,2-diphenylethanol
CID 3767197
carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene
CID 11329316
3-phenylprop-1-yne-1,3-diol
CID 67894112
ethoxy-dihydroxy-phenylphosphanium
CID 56992947
(2R)-2-ethoxy-2-phenylethanol
CID 10654619
(1R)-4,4-diethoxy-1-phenylbutan-1-ol
CID 102265483
[1-ethoxypropoxy-[hydroxy(phenyl)methyl]silyl]-phenylmethanol
CID 175052209
(Z,1S,8R)-1,8-diphenyloct-4-en-2,6-diyne-1,8-diol
CID 11029274
1,5-diphenylpent-2-yne-1,5-diol
CID 581819

Frequently Asked Questions

What is the IUPAC name of (1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol?
The IUPAC name of (1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol (CID 95737739) is (1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol.
What is the SMILES notation for (1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol?
The canonical SMILES for (1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol is CCOC(C#C[C@H](O)c1ccccc1)OCC.
What is the InChIKey of (1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol?
The InChIKey is GZLWMAJAHRHXHJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-16-14(17-4-2)11-10-13(15)12-8-6-5-7-9-12/h5-9,13-15H,3-4H2,1-2H3/t13-/m0/s1.
What are the key properties of (1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol?
(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol has a molecular weight of 234.29 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol is sourced from PubChem (CID 95737739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).