lithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one

C8H9LiO3 — CID 177467550

IUPAClithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one
SMILESCOc1[c-]c(=O)c(C)c(C)o1.[Li+]
InChIInChI=1S/C8H9O3.Li/c1-5-6(2)11-8(10-3)4-7(5)9;/h1-3H3;/q-1;+1
InChIKeyPZKIZLJJUWEYRD-UHFFFAOYSA-N
MW160.10 g/mol
LogP-1.93
Rot. Bonds1

About lithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one

lithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one (PubChem CID 177467550) has the molecular formula C8H9LiO3 and a molecular weight of 160.10 g/mol. Its IUPAC name is lithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one.

Molecular Properties

Compound Namelithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one
PubChem CID177467550
Molecular FormulaC8H9LiO3
Molecular Weight160.10 g/mol
Exact Mass160.07
IUPAC Namelithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one
SMILESCOc1[c-]c(=O)c(C)c(C)o1.[Li+]
InChIInChI=1S/C8H9O3.Li/c1-5-6(2)11-8(10-3)4-7(5)9;/h1-3H3;/q-1;+1
InChIKeyPZKIZLJJUWEYRD-UHFFFAOYSA-N
XLogP-1.93
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.10
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4H-Pyran-4-one, 2-methoxy-3,5,6-trimethyl-
CID 11845201
2-Acetyl-6-methoxy-3,5-dimethylpyran-4-one
CID 11367588
3-Bromo-2-methoxy-5,6-dimethylpyran-4-one
CID 11195652
2-Ethyl-6-methoxy-3,5-dimethylpyran-4-one
CID 11816237
InChI=1/C9H10O4/c1-5(10)9-6(2)13-8(12-3)4-7(9)11/h4H,1-3H
CID 13942353
CID 58983000
CID 58983000
ethane;(Z)-4-(ethoxymethoxy)-3-methylpent-3-en-2-one
CID 142065231
2-Methoxy-5,6-dimethyl-3-propylpyran-4-one
CID 166979810
methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate
CID 23263378
2,3-Dimethoxy-5,6-dimethylpyran-4-one
CID 46938962
2-Methoxy-3,5-dimethyl-6-prop-2-enylpyran-4-one
CID 49840359
6-Methoxy-2,3-dimethylpyran-4-one
CID 85925958

Frequently Asked Questions

What is the IUPAC name of lithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one?
The IUPAC name of lithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one (CID 177467550) is lithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one.
What is the SMILES notation for lithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one?
The canonical SMILES for lithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one is COc1[c-]c(=O)c(C)c(C)o1.[Li+].
What is the InChIKey of lithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one?
The InChIKey is PZKIZLJJUWEYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O3.Li/c1-5-6(2)11-8(10-3)4-7(5)9;/h1-3H3;/q-1;+1.
What are the key properties of lithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one?
lithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one has a molecular weight of 160.10 g/mol, XLogP of -1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-methoxy-5,6-dimethyl-3H-pyran-3-id-4-one is sourced from PubChem (CID 177467550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).