lithium (2S)-1-phenylmethoxypent-4-yn-2-ol

C12H13LiO2 — CID 134893563

IUPAClithium (2S)-1-phenylmethoxypent-4-yn-2-ol
SMILES[C-]#CC[C@H](O)COCc1ccccc1.[Li+]
InChIInChI=1S/C12H13O2.Li/c1-2-6-12(13)10-14-9-11-7-4-3-5-8-11;/h3-5,7-8,12-13H,6,9-10H2;/q-1;+1/t12-;/m0./s1
InChIKeyZRNQRHNJRCRJAP-YDALLXLXSA-N
MW196.18 g/mol
LogP-1.45
Rot. Bonds5

About lithium (2S)-1-phenylmethoxypent-4-yn-2-ol

lithium (2S)-1-phenylmethoxypent-4-yn-2-ol (PubChem CID 134893563) has the molecular formula C12H13LiO2 and a molecular weight of 196.18 g/mol. Its IUPAC name is lithium (2S)-1-phenylmethoxypent-4-yn-2-ol.

Molecular Properties

Compound Namelithium (2S)-1-phenylmethoxypent-4-yn-2-ol
PubChem CID134893563
Molecular FormulaC12H13LiO2
Molecular Weight196.18 g/mol
Exact Mass196.11
IUPAC Namelithium (2S)-1-phenylmethoxypent-4-yn-2-ol
SMILES[C-]#CC[C@H](O)COCc1ccccc1.[Li+]
InChIInChI=1S/C12H13O2.Li/c1-2-6-12(13)10-14-9-11-7-4-3-5-8-11;/h3-5,7-8,12-13H,6,9-10H2;/q-1;+1/t12-;/m0./s1
InChIKeyZRNQRHNJRCRJAP-YDALLXLXSA-N
XLogP-1.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylmethoxyhex-4-yn-2-ol
CID 14428391
(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392
CID 172760983
CID 172760983
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
1-(2-aminoethoxy)-3-phenylmethoxypropan-2-ol
CID 106939746
(4S)-5-phenylmethoxypentane-1,4-diol
CID 13181690
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2R,3S)-3-amino-1,4-bis(phenylmethoxy)butan-2-ol
CID 10881156
1-benzylsulfanyl-3-phenylmethoxypropan-2-ol
CID 14948166
(2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
CID 10707267

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-1-phenylmethoxypent-4-yn-2-ol?
The IUPAC name of lithium (2S)-1-phenylmethoxypent-4-yn-2-ol (CID 134893563) is lithium (2S)-1-phenylmethoxypent-4-yn-2-ol.
What is the SMILES notation for lithium (2S)-1-phenylmethoxypent-4-yn-2-ol?
The canonical SMILES for lithium (2S)-1-phenylmethoxypent-4-yn-2-ol is [C-]#CC[C@H](O)COCc1ccccc1.[Li+].
What is the InChIKey of lithium (2S)-1-phenylmethoxypent-4-yn-2-ol?
The InChIKey is ZRNQRHNJRCRJAP-YDALLXLXSA-N. The full InChI is InChI=1S/C12H13O2.Li/c1-2-6-12(13)10-14-9-11-7-4-3-5-8-11;/h3-5,7-8,12-13H,6,9-10H2;/q-1;+1/t12-;/m0./s1.
What are the key properties of lithium (2S)-1-phenylmethoxypent-4-yn-2-ol?
lithium (2S)-1-phenylmethoxypent-4-yn-2-ol has a molecular weight of 196.18 g/mol, XLogP of -1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-1-phenylmethoxypent-4-yn-2-ol is sourced from PubChem (CID 134893563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).