sodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate

C10H15NaO — CID 134895879

IUPACsodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate
SMILESCC1(C)[C@H]2C=C([O-])[C@]1(C)CC2.[Na+]
InChIInChI=1S/C10H16O.Na/c1-9(2)7-4-5-10(9,3)8(11)6-7;/h6-7,11H,4-5H2,1-3H3;/q;+1/p-1/t7-,10+;/m1./s1
InChIKeyDAUDAGIIQXBEER-QJVKKXMWSA-M
MW174.22 g/mol
LogP-1.31
Rot. Bonds

About sodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate

sodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate (PubChem CID 134895879) has the molecular formula C10H15NaO and a molecular weight of 174.22 g/mol. Its IUPAC name is sodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate.

Molecular Properties

Compound Namesodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate
PubChem CID134895879
Molecular FormulaC10H15NaO
Molecular Weight174.22 g/mol
Exact Mass174.10
IUPAC Namesodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate
SMILESCC1(C)[C@H]2C=C([O-])[C@]1(C)CC2.[Na+]
InChIInChI=1S/C10H16O.Na/c1-9(2)7-4-5-10(9,3)8(11)6-7;/h6-7,11H,4-5H2,1-3H3;/q;+1/p-1/t7-,10+;/m1./s1
InChIKeyDAUDAGIIQXBEER-QJVKKXMWSA-M
XLogP-1.31
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate?
The IUPAC name of sodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate (CID 134895879) is sodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate.
What is the SMILES notation for sodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate?
The canonical SMILES for sodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate is CC1(C)[C@H]2C=C([O-])[C@]1(C)CC2.[Na+].
What is the InChIKey of sodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate?
The InChIKey is DAUDAGIIQXBEER-QJVKKXMWSA-M. The full InChI is InChI=1S/C10H16O.Na/c1-9(2)7-4-5-10(9,3)8(11)6-7;/h6-7,11H,4-5H2,1-3H3;/q;+1/p-1/t7-,10+;/m1./s1.
What are the key properties of sodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate?
sodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate has a molecular weight of 174.22 g/mol, XLogP of -1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-olate is sourced from PubChem (CID 134895879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).