sodium 3,4-dihydro-2H-pyran-2-carboxylate

C6H7NaO3 — CID 23665163

IUPACsodium 3,4-dihydro-2H-pyran-2-carboxylate
SMILESO=C([O-])C1CCC=CO1.[Na+]
InChIInChI=1S/C6H8O3.Na/c7-6(8)5-3-1-2-4-9-5;/h2,4-5H,1,3H2,(H,7,8);/q;+1/p-1
InChIKeyQLCKHRQGBNMBPB-UHFFFAOYSA-M
MW150.11 g/mol
LogP-3.57
Rot. Bonds1

About sodium 3,4-dihydro-2H-pyran-2-carboxylate

sodium 3,4-dihydro-2H-pyran-2-carboxylate (PubChem CID 23665163) has the molecular formula C6H7NaO3 and a molecular weight of 150.11 g/mol. Its IUPAC name is sodium 3,4-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Namesodium 3,4-dihydro-2H-pyran-2-carboxylate
PubChem CID23665163
Molecular FormulaC6H7NaO3
Molecular Weight150.11 g/mol
Exact Mass150.03
IUPAC Namesodium 3,4-dihydro-2H-pyran-2-carboxylate
SMILESO=C([O-])C1CCC=CO1.[Na+]
InChIInChI=1S/C6H8O3.Na/c7-6(8)5-3-1-2-4-9-5;/h2,4-5H,1,3H2,(H,7,8);/q;+1/p-1
InChIKeyQLCKHRQGBNMBPB-UHFFFAOYSA-M
XLogP-3.57
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.11
LogP ≤ 5-3.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dihydro-2H-pyran-2-yl)methyl 3,4-dihydro-2H-pyran-2-carboxylate
CID 95836
3,4-dihydro-2H-pyran-2-carboxylic acid
CID 118140
potassium 3,4-dihydro-2H-pyran-2-carboxylate
CID 71758131
ethyl 3,4-dihydro-2H-pyran-2-carboxylate
CID 237392
Methyl 3,4-dihydro-2H-pyran-2-carboxylate
CID 10909671
3,4-dihydro-2H-pyran-2-carboxylate
CID 21780988
butyl 3,4-dihydro-2H-pyran-2-carboxylate
CID 86185525
Methoxydi-hydropyranone
CID 129755193
prop-2-enyl 3,4-dihydro-2H-pyran-2-carboxylate
CID 238075
(2R)-3,4-dihydro-2H-pyran-2-carboxylic acid
CID 13165036
CID 24189228
CID 24189228
3,4-dihydro-2H-pyran;methyl 3,4-dihydro-2H-pyran-2-carboxylate
CID 68994958

Frequently Asked Questions

What is the IUPAC name of sodium 3,4-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of sodium 3,4-dihydro-2H-pyran-2-carboxylate (CID 23665163) is sodium 3,4-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for sodium 3,4-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for sodium 3,4-dihydro-2H-pyran-2-carboxylate is O=C([O-])C1CCC=CO1.[Na+].
What is the InChIKey of sodium 3,4-dihydro-2H-pyran-2-carboxylate?
The InChIKey is QLCKHRQGBNMBPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O3.Na/c7-6(8)5-3-1-2-4-9-5;/h2,4-5H,1,3H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 3,4-dihydro-2H-pyran-2-carboxylate?
sodium 3,4-dihydro-2H-pyran-2-carboxylate has a molecular weight of 150.11 g/mol, XLogP of -3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 23665163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).