sodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

C11H17NaO3 — CID 23666913

IUPACsodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)[O-])(CC1O)C2(C)C.[Na+]
InChIInChI=1S/C11H18O3.Na/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12;/h7,12H,4-6H2,1-3H3,(H,13,14);/q;+1/p-1
InChIKeyWMKNDHRVWFUUKP-UHFFFAOYSA-M
MW220.24 g/mol
LogP-2.68
Rot. Bonds1

About sodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

sodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 23666913) has the molecular formula C11H17NaO3 and a molecular weight of 220.24 g/mol. Its IUPAC name is sodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namesodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
PubChem CID23666913
Molecular FormulaC11H17NaO3
Molecular Weight220.24 g/mol
Exact Mass220.11
IUPAC Namesodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)[O-])(CC1O)C2(C)C.[Na+]
InChIInChI=1S/C11H18O3.Na/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12;/h7,12H,4-6H2,1-3H3,(H,13,14);/q;+1/p-1
InChIKeyWMKNDHRVWFUUKP-UHFFFAOYSA-M
XLogP-2.68
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 5-2.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of sodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate (CID 23666913) is sodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for sodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for sodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(C(=O)[O-])(CC1O)C2(C)C.[Na+].
What is the InChIKey of sodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is WMKNDHRVWFUUKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18O3.Na/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12;/h7,12H,4-6H2,1-3H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
sodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 220.24 g/mol, XLogP of -2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 23666913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).