lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate

C9H11LiO5 — CID 137372196

IUPAClithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCOC(=O)C1=CCC(C(=O)[O-])OC1.[Li+]
InChIInChI=1S/C9H12O5.Li/c1-2-13-9(12)6-3-4-7(8(10)11)14-5-6;/h3,7H,2,4-5H2,1H3,(H,10,11);/q;+1/p-1
InChIKeyYZRBXFABCQATSQ-UHFFFAOYSA-M
MW206.12 g/mol
LogP-3.98
Rot. Bonds3

About lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate

lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 137372196) has the molecular formula C9H11LiO5 and a molecular weight of 206.12 g/mol. Its IUPAC name is lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Namelithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID137372196
Molecular FormulaC9H11LiO5
Molecular Weight206.12 g/mol
Exact Mass206.08
IUPAC Namelithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCCOC(=O)C1=CCC(C(=O)[O-])OC1.[Li+]
InChIInChI=1S/C9H12O5.Li/c1-2-13-9(12)6-3-4-7(8(10)11)14-5-6;/h3,7H,2,4-5H2,1H3,(H,10,11);/q;+1/p-1
InChIKeyYZRBXFABCQATSQ-UHFFFAOYSA-M
XLogP-3.98
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 5-3.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate (CID 137372196) is lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate is CCOC(=O)C1=CCC(C(=O)[O-])OC1.[Li+].
What is the InChIKey of lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is YZRBXFABCQATSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O5.Li/c1-2-13-9(12)6-3-4-7(8(10)11)14-5-6;/h3,7H,2,4-5H2,1H3,(H,10,11);/q;+1/p-1.
What are the key properties of lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate?
lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 206.12 g/mol, XLogP of -3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 137372196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).