lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran

C8H9LiO — CID 134832537

IUPAClithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran
SMILES[C-]#C[C@@H]1CC(C)=CCO1.[Li+]
InChIInChI=1S/C8H9O.Li/c1-3-8-6-7(2)4-5-9-8;/h4,8H,5-6H2,2H3;/q-1;+1/t8-;/m1./s1
InChIKeyVNFXEGPOFOFHKE-DDWIOCJRSA-N
MW128.10 g/mol
LogP-1.68
Rot. Bonds

About lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran

lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran (PubChem CID 134832537) has the molecular formula C8H9LiO and a molecular weight of 128.10 g/mol. Its IUPAC name is lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Namelithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran
PubChem CID134832537
Molecular FormulaC8H9LiO
Molecular Weight128.10 g/mol
Exact Mass128.08
IUPAC Namelithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran
SMILES[C-]#C[C@@H]1CC(C)=CCO1.[Li+]
InChIInChI=1S/C8H9O.Li/c1-3-8-6-7(2)4-5-9-8;/h4,8H,5-6H2,2H3;/q-1;+1/t8-;/m1./s1
InChIKeyVNFXEGPOFOFHKE-DDWIOCJRSA-N
XLogP-1.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.10
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(+-)-Nerol oxide
CID 61275
2H-Pyran, 6-butyl-3,6-dihydro-2,4-dimethyl-
CID 91147
(2S)-4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran
CID 11062576
2,2-Dimethyl-4-ethynyl-3,6-dihydro-2H-pyran
CID 564308
2-Ethyl-4-methyl-3,6-dihydropyran
CID 12347116
2,4,6-Trimethyl-5,6-dihydropyran
CID 12381647
2-Butyl-4-methyl-5,6-dihydro-2H-pyran
CID 12503534
6H-Pyrane, 2,3-dihydro-2,4-dimethyl
CID 524214
4-methyl-2-propyl-3,6-dihydro-2H-pyran
CID 12283590
4-Methyl-2-propyl-5,6-dihydro-2h-pyran
CID 12283591
2,4,6,6-Tetramethyl-2,3-dihydropyran
CID 20634300
(2S)-2,4-dimethyl-3,6-dihydro-2H-pyran
CID 58886822

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran?
The IUPAC name of lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran (CID 134832537) is lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran?
The canonical SMILES for lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran is [C-]#C[C@@H]1CC(C)=CCO1.[Li+].
What is the InChIKey of lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran?
The InChIKey is VNFXEGPOFOFHKE-DDWIOCJRSA-N. The full InChI is InChI=1S/C8H9O.Li/c1-3-8-6-7(2)4-5-9-8;/h4,8H,5-6H2,2H3;/q-1;+1/t8-;/m1./s1.
What are the key properties of lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran?
lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran has a molecular weight of 128.10 g/mol, XLogP of -1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 134832537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).