(1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol

C16H23O3P — CID 11862925

IUPAC(1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
SMILESCCO[P@](=O)(C#CC(C)(C)C)[C@](C)(O)c1ccccc1
InChIInChI=1S/C16H23O3P/c1-6-19-20(18,13-12-15(2,3)4)16(5,17)14-10-8-7-9-11-14/h7-11,17H,6H2,1-5H3/t16-,20+/m0/s1
InChIKeyNMGFULLYWKQAOP-OXJNMPFZSA-N
MW294.33 g/mol
LogP4.17
Rot. Bonds4

About (1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol

(1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol (PubChem CID 11862925) has the molecular formula C16H23O3P and a molecular weight of 294.33 g/mol. Its IUPAC name is (1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
PubChem CID11862925
Molecular FormulaC16H23O3P
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name(1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
SMILESCCO[P@](=O)(C#CC(C)(C)C)[C@](C)(O)c1ccccc1
InChIInChI=1S/C16H23O3P/c1-6-19-20(18,13-12-15(2,3)4)16(5,17)14-10-8-7-9-11-14/h7-11,17H,6H2,1-5H3/t16-,20+/m0/s1
InChIKeyNMGFULLYWKQAOP-OXJNMPFZSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 3831650
(1S)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 11862945
(1R)-2-chloro-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol
CID 11862942
N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline
CID 11862716
2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium
CID 163989684
1-diphenylphosphoryl-1-phenylethanol
CID 155934602
(1R)-1-diethoxyphosphoryl-1-naphthalen-2-ylethanol
CID 15260930
1-diethoxyphosphoryl-1-phenyldodecan-1-ol
CID 135062703
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
(1R)-N-benzyl-1-(4-bromophenyl)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]methanamine
CID 27279104
1,1-bis(diethoxyphosphoryl)-2-phenylethanol
CID 10340585
(1R)-2,2,2-trifluoro-1-[methoxy(2-phenylethynyl)phosphoryl]-1-phenylethanol
CID 11862910

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol?
The IUPAC name of (1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol (CID 11862925) is (1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol.
What is the SMILES notation for (1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol?
The canonical SMILES for (1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol is CCO[P@](=O)(C#CC(C)(C)C)[C@](C)(O)c1ccccc1.
What is the InChIKey of (1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol?
The InChIKey is NMGFULLYWKQAOP-OXJNMPFZSA-N. The full InChI is InChI=1S/C16H23O3P/c1-6-19-20(18,13-12-15(2,3)4)16(5,17)14-10-8-7-9-11-14/h7-11,17H,6H2,1-5H3/t16-,20+/m0/s1.
What are the key properties of (1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol?
(1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol has a molecular weight of 294.33 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-1-phenylethanol is sourced from PubChem (CID 11862925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).