sodium 3-methylbicyclo[3.2.1]octane-3-carboxylate

C10H15NaO2 — CID 23670305

IUPACsodium 3-methylbicyclo[3.2.1]octane-3-carboxylate
SMILESCC1(C(=O)[O-])CC2CCC(C2)C1.[Na+]
InChIInChI=1S/C10H16O2.Na/c1-10(9(11)12)5-7-2-3-8(4-7)6-10;/h7-8H,2-6H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyHVMCPWAXCRYPME-UHFFFAOYSA-M
MW190.22 g/mol
LogP-2.04
Rot. Bonds1

About sodium 3-methylbicyclo[3.2.1]octane-3-carboxylate

sodium 3-methylbicyclo[3.2.1]octane-3-carboxylate (PubChem CID 23670305) has the molecular formula C10H15NaO2 and a molecular weight of 190.22 g/mol. Its IUPAC name is sodium 3-methylbicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namesodium 3-methylbicyclo[3.2.1]octane-3-carboxylate
PubChem CID23670305
Molecular FormulaC10H15NaO2
Molecular Weight190.22 g/mol
Exact Mass190.10
IUPAC Namesodium 3-methylbicyclo[3.2.1]octane-3-carboxylate
SMILESCC1(C(=O)[O-])CC2CCC(C2)C1.[Na+]
InChIInChI=1S/C10H16O2.Na/c1-10(9(11)12)5-7-2-3-8(4-7)6-10;/h7-8H,2-6H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyHVMCPWAXCRYPME-UHFFFAOYSA-M
XLogP-2.04
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-2.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 3-methylbicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of sodium 3-methylbicyclo[3.2.1]octane-3-carboxylate (CID 23670305) is sodium 3-methylbicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for sodium 3-methylbicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for sodium 3-methylbicyclo[3.2.1]octane-3-carboxylate is CC1(C(=O)[O-])CC2CCC(C2)C1.[Na+].
What is the InChIKey of sodium 3-methylbicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is HVMCPWAXCRYPME-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O2.Na/c1-10(9(11)12)5-7-2-3-8(4-7)6-10;/h7-8H,2-6H2,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3-methylbicyclo[3.2.1]octane-3-carboxylate?
sodium 3-methylbicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 190.22 g/mol, XLogP of -2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methylbicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 23670305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).