sodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate

C10H17NaO2 — CID 138687858

IUPACsodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate
SMILESCC(C)C12CCC(C)(O1)C([O-])C2.[Na+]
InChIInChI=1S/C10H17O2.Na/c1-7(2)10-5-4-9(3,12-10)8(11)6-10;/h7-8H,4-6H2,1-3H3;/q-1;+1
InChIKeyZRQQAFJFQCAVOZ-UHFFFAOYSA-N
MW192.23 g/mol
LogP-1.91
Rot. Bonds1

About sodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate

sodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate (PubChem CID 138687858) has the molecular formula C10H17NaO2 and a molecular weight of 192.23 g/mol. Its IUPAC name is sodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate.

Molecular Properties

Compound Namesodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate
PubChem CID138687858
Molecular FormulaC10H17NaO2
Molecular Weight192.23 g/mol
Exact Mass192.11
IUPAC Namesodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate
SMILESCC(C)C12CCC(C)(O1)C([O-])C2.[Na+]
InChIInChI=1S/C10H17O2.Na/c1-7(2)10-5-4-9(3,12-10)8(11)6-10;/h7-8H,4-6H2,1-3H3;/q-1;+1
InChIKeyZRQQAFJFQCAVOZ-UHFFFAOYSA-N
XLogP-1.91
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 5-1.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate?
The IUPAC name of sodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate (CID 138687858) is sodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate.
What is the SMILES notation for sodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate?
The canonical SMILES for sodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate is CC(C)C12CCC(C)(O1)C([O-])C2.[Na+].
What is the InChIKey of sodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate?
The InChIKey is ZRQQAFJFQCAVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O2.Na/c1-7(2)10-5-4-9(3,12-10)8(11)6-10;/h7-8H,4-6H2,1-3H3;/q-1;+1.
What are the key properties of sodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate?
sodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate has a molecular weight of 192.23 g/mol, XLogP of -1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-olate is sourced from PubChem (CID 138687858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).